5-bromo-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 249002
• Molecular Formular: C5H5BrN2O2
• Molecular Mass: 205.0094
• Monoisotopic Mass: 203.95343941
• SMILES: c1(c(n(nc1)C)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1Br)C
• InChI: InChI=1S/C5H5BrN2O2/c1-8-4(6)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)
• InChIKey: NEWNBNRLTJOGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-1-methylpyrazole-4-carboxylic acid
• Synonyms: 5-bromo-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 164304912
• PubChem CID: 59679572

CALCULATED PROPERTIES

• Acid pKa: 3.3219767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6371039
• LogD (pH = 7.4): -2.8942268
• Log P: 0.5277969
• Molar Refractivity: 49.6224 cm^3
• Polarizability: 14.476508 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%