1-benzyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 16933
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)
• InChIKey: KGDOHXYALMXHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzylpyrazole-4-carboxylic acid
• Synonyms: 1-Benzyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 401647-24-3
• MDL Number: MFCD05864591
• PubChem SID: 160980240
• PubChem CID: 6483876

CALCULATED PROPERTIES

• Acid pKa: 3.4260244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2848062
• LogD (pH = 7.4): -1.6144711
• Log P: 1.7831619
• Molar Refractivity: 66.8302 cm^3
• Polarizability: 20.833752 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.17

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%