4-(1H-pyrazol-1-ylmethyl)benzoic acid

• ChemBase ID: 17260
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(nccc1)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)10-4-2-9(3-5-10)8-13-7-1-6-12-13/h1-7H,8H2,(H,14,15)
• InChIKey: ZHQQRHUITAFMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(pyrazol-1-ylmethyl)benzoic acid
• Synonyms: 4-(1H-pyrazol-1-ylmethyl)benzoic acid; 4-Pyrazol-1-ylmethyl-benzoic acid; 4-(1H-Pyrazol-1-ylmethyl)benzoic acid 97%

Database IDs

• CAS Number: 160388-53-4
• MDL Number: MFCD07186451
• PubChem SID: 160980567
• PubChem CID: 6484268

CALCULATED PROPERTIES

• Acid pKa: 4.1266418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39159358
• LogD (pH = 7.4): -1.3009249
• Log P: 1.7831619
• Molar Refractivity: 66.8302 cm^3
• Polarizability: 20.823456 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191.5-193.5°C; 193 - 195°C
• Partition Coefficient: 1.348
• Hydrophobicity(logP): 1.768

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%