3-(1-methyl-1H-pyrazol-4-yl)benzoic acid

• ChemBase ID: 279460
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(cn(nc1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cn1ncc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-13-7-10(6-12-13)8-3-2-4-9(5-8)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: ADEBTUFPSZKNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)benzoic acid
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)benzoic acid
• Synonyms: 3-(1-methyl-1H-pyrazol-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD11932711
• PubChem SID: 164335370
• PubChem CID: 28949726

CALCULATED PROPERTIES

• Acid pKa: 3.9866424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18160006
• LogD (pH = 7.4): -1.4619111
• Log P: 1.7059141
• Molar Refractivity: 67.3538 cm^3
• Polarizability: 22.1662 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%