2-[4-(1H-pyrazol-1-ylmethyl)phenyl]benzoic acid

• ChemBase ID: 253641
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(c(c2ccc(Cn3nccc3)cc2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C17H14N2O2/c20-17(21)16-5-2-1-4-15(16)14-8-6-13(7-9-14)12-19-11-3-10-18-19/h1-11H,12H2,(H,20,21)
• InChIKey: AFXDJVZHRMHWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrazol-1-ylmethyl)phenyl]benzoic acid
• IUPAC Traditional name: 2-[4-(pyrazol-1-ylmethyl)phenyl]benzoic acid
• Synonyms: 4'-(1H-pyrazol-1-ylmethyl)-1,1'-biphenyl-2-carboxylic acid

Database IDs

• MDL Number: MFCD09040733
• PubChem SID: 164309551
• PubChem CID: 16227945

CALCULATED PROPERTIES

• Acid pKa: 3.6894915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6135241
• LogD (pH = 7.4): 0.11752857
• Log P: 3.3109345
• Molar Refractivity: 91.9664 cm^3
• Polarizability: 31.777205 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.776

Product Information

• Purity: 95%