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

• ChemBase ID: 263621
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(nc(cc1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1ccn(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-8-5-6-13(12-8)10-4-2-3-9(7-10)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: QBACMXLJZHEMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09815824
• PubChem SID: 164319531
• PubChem CID: 13598483

CALCULATED PROPERTIES

• Acid pKa: 3.9559858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27948117
• LogD (pH = 7.4): -1.3449585
• Log P: 1.6786448
• Molar Refractivity: 56.2674 cm^3
• Polarizability: 21.490345 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%