CAS 2139-47-1|N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)pyridine-3-carboxamide|1,5-二甲基-4-烟酰胺-2-苯基-3-吡唑酮|Nifenazone|尼芬那宗|nicotinoylaminoantipyrine|nifenazone|Nicotinoy...

General Information

Structure

Molecular Formula

C₁₇H₁₆N₄O₂

Molecular Mass

308.33454

Exact Mass

308.12732577

Charge

InChI

InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)

InChIKey

BRZANEXCSZCZCI-UHFFFAOYSA-N

Canonic Smiles

O=C(c1cccnc1)Nc1c(=O)n(n(c1C)C)c1ccccc1

Isomeric Smiles

Cc1c(c(=O)n(n1C)c1ccccc1)NC(=O)c1cccnc1

Calculated Properties

JChem

Acid pKa

10.558341

H Acceptors

H Donor

LogD (pH = 5.5)

0.78554755

LogD (pH = 7.4)

0.7899869

Log P

0.7903152

Molar Refractivity

87.9991

Polarizability

32.430588

Polar Surface Area

65.54

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)pyridine-3-carboxamide

Synonyms

1,5-二甲基-4-烟酰胺-2-苯基-3-吡唑酮Nifenazone尼芬那宗nifenazoneNicotinoylaminophenazoneThylinN -Antipyrinylnicotinamide

IUPAC Traditional name

nicotinoylaminoantipyrine N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)pyridine-3-carboxamide

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

EC Number

PubChem CID

Registration numbers

Properties

Safety Information

German water hazard class

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Storage Temperature

2-8°C

RTECS

QS4005000

Pharmacology Properties

Others

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

PubChem Literature

From Data Sources

• Marciniec, B., Pharmazie, 1985, 40, 110, (ms)

• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 26

• Pongratz, A. et al., Monatsh. Chem., 1957, 88, 330, (synth)

• Beyer, K.H. et al., Arch. Pharm. (Weinheim, Ger.), 1985, 318, 855, (metab)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 4304, (synonyms)

• Katsnel'son, M.G. et al., CA, 1967, 66, 75952, (synth)

• Zorn, B. et al., Pharmazie, 1957, 12, 396, (synth, pharmacol)

• Klosa, J., J. Prakt. Chem., 1966, 31, 41, (synth)

• Okada, J. et al., Chem. Pharm. Bull., 1976, 24, 61, (cmr)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC name

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)pyridine-3-carboxamide

Synonyms

1,5-二甲基-4-烟酰胺-2-苯基-3-吡唑酮Nifenazone尼芬那宗nifenazoneNicotinoylaminophenazoneThylinN -Antipyrinylnicotinamide

IUPAC Traditional name

nicotinoylaminoantipyrine N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)pyridine-3-carboxamide

Registration numbers

CAS Number

PubChem SID

MDL Number

EC Number

PubChem CID

References

PubChem Literature

From Data Sources

• Marciniec, B., Pharmazie, 1985, 40, 110, (ms)

• Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 26

• Pongratz, A. et al., Monatsh. Chem., 1957, 88, 330, (synth)

• Beyer, K.H. et al., Arch. Pharm. (Weinheim, Ger.), 1985, 318, 855, (metab)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 4304, (synonyms)

• Katsnel'son, M.G. et al., CA, 1967, 66, 75952, (synth)

• Zorn, B. et al., Pharmazie, 1957, 12, 396, (synth, pharmacol)

• Klosa, J., J. Prakt. Chem., 1966, 31, 41, (synth)

• Okada, J. et al., Chem. Pharm. Bull., 1976, 24, 61, (cmr)

Bioactivity

PubChem BioAssay

Properties

Safety Information

German water hazard class

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Storage Temperature

2-8°C

RTECS

QS4005000

Pharmacology Properties

Others

Molecule

ID:130702