methyl 4-bromo-1',3',5'-trimethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylate|methyl 4-bromo-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylate|methyl 4-bromo-5-(trimethylpyrazol-4-yl)-2H-pyrazole-3...

General Information

Structure

Molecular Formula

C₁₁H₁₃BrN₄O₂

Molecular Mass

313.15052

Exact Mass

312.02218768

Charge

InChI

InChI=1S/C11H13BrN4O2/c1-5-7(6(2)16(3)15-5)9-8(12)10(14-13-9)11(17)18-4/h1-4H3,(H,13,14)

InChIKey

KZOOIYBKMIMEMR-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1[nH]nc(c1Br)c1c(C)nn(c1C)C

Isomeric Smiles

c1(c2c(nn(c2C)C)C)c(c([nH]n1)C(=O)OC)Br

Calculated Properties

JChem

Acid pKa

7.322341

H Acceptors

H Donor

LogD (pH = 5.5)

1.7542428

LogD (pH = 7.4)

1.4324301

Log P

1.7615278

Molar Refractivity

82.6798

Polarizability

27.500088

Polar Surface Area

72.8

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

methyl 4-bromo-1',3',5'-trimethyl-1H,1'H-[3,4'-bipyrazole]-5-carboxylate

IUPAC name

methyl 4-bromo-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylate

IUPAC Traditional name

methyl 4-bromo-5-(trimethylpyrazol-4-yl)-2H-pyrazole-3-carboxylate

Names and Identifiers

Registration numbers

PubChem SID

162215113

PubChem CID

56723898

Registration numbers

Properties

No Data Available

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Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:120760