CAS 67-51-6|1H-pyrazole, 3,5-dimethyl-|3,5-Dimethyl-1H-pyrazole 99%|3,5-dimethyl-1H-pyrazole|3,5-Dimethyl-1H-pyrazole|3,5-二甲基吡唑|3,5-Dimethylpyrazole|3,5-Dimethyl-1H-pyrazole|3,5-二甲基-1H-吡唑

General Information

Structure

Molecular Formula

C₅H₈N₂

Molecular Mass

96.13042

Exact Mass

96.06874827

Charge

InChI

InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)

InChIKey

SDXAWLJRERMRKF-UHFFFAOYSA-N

Canonic Smiles

Cc1[nH]nc(c1)C

Isomeric Smiles

Cc1cc([nH]n1)C

Calculated Properties

JChem

Acid pKa

15.397333

H Acceptors

H Donor

LogD (pH = 5.5)

0.6038904

LogD (pH = 7.4)

0.60830474

Log P

0.6083613

Molar Refractivity

29.4866

Polarizability

10.657023

Polar Surface Area

28.68

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

1H-pyrazole, 3,5-dimethyl-

Synonyms

3,5-Dimethyl-1H-pyrazole 99%3,5-Dimethyl-1H-pyrazole3,5-二甲基吡唑3,5-Dimethylpyrazole3,5-Dimethyl-1H-pyrazole3,5-二甲基-1H-吡唑

IUPAC name

3,5-dimethyl-1H-pyrazole

Names and Identifiers

Registration numbers

EC Number

200-657-5

PubChem SID

248935512484566916205885224865998

MDL Number

Beilstein Number

CAS Number

PubChem CID

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

D182001

Packaging
5, 100 g in glass bottle
Application
Common reagent for the preparation of pyrazolato ligated complexes.1,2 Also used to prepare N-1-substituted derivatives having antibacterial activity.3

41540

Other Notes
Synthesis of acid pyrazolides, followed by their selective reduction to aldehydes1,2

Molecule Details

References

PubChem Literature

From Data Sources

• Reaction of pyrazoles with malonic esters gives a family of cross-conjugated monomeric betaines: Synthesis, 629 (1989):

• The combination with Chromium(VI) oxide, 12522 is a valuable reagent for oxidation of primary and secondary alcohols to carbonyl compounds in very high yields: Tetrahedron Lett., 4499 (1973). With Pyridinium chlorochromate, A11752, allylic alcohols are oxidized selectively in the presence of secondary alcohols: J. Org. Chem., 48, 4766 (1983).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

1H-pyrazole, 3,5-dimethyl-

Synonyms

3,5-Dimethyl-1H-pyrazole 99%3,5-Dimethyl-1H-pyrazole3,5-二甲基吡唑3,5-Dimethylpyrazole3,5-Dimethyl-1H-pyrazole3,5-二甲基-1H-吡唑

IUPAC name

3,5-dimethyl-1H-pyrazole

Registration numbers

EC Number

200-657-5

PubChem SID

248935512484566916205885224865998

MDL Number

Beilstein Number

CAS Number

PubChem CID

Molecule Details

D182001

Packaging
5, 100 g in glass bottle
Application
Common reagent for the preparation of pyrazolato ligated complexes.1,2 Also used to prepare N-1-substituted derivatives having antibacterial activity.3

41540

Other Notes
Synthesis of acid pyrazolides, followed by their selective reduction to aldehydes1,2

References

PubChem Literature

From Data Sources

• Reaction of pyrazoles with malonic esters gives a family of cross-conjugated monomeric betaines: Synthesis, 629 (1989):

Bioactivity

PubChem BioAssay

Properties

Molecule

ID:54089