3-(1H-pyrazol-1-ylmethyl)benzoic acid

• ChemBase ID: 17259
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(nccc1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)10-4-1-3-9(7-10)8-13-6-2-5-12-13/h1-7H,8H2,(H,14,15)
• InChIKey: UMYNAPRDOSIHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)benzoic acid
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)benzoic acid; 3-Pyrazol-1-ylmethyl-benzoic acid

Database IDs

• CAS Number: 562803-68-3
• MDL Number: MFCD02253844
• PubChem SID: 160980566
• PubChem CID: 1263648

CALCULATED PROPERTIES

• Acid pKa: 4.034725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30332008
• LogD (pH = 7.4): -1.357843
• Log P: 1.7831619
• Molar Refractivity: 66.8302 cm^3
• Polarizability: 20.823298 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.958

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%