1-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 24863
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: n1(cnc2c1cccc2)Cn1nc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C12H10N4O2/c17-12(18)10-5-6-16(14-10)8-15-7-13-9-3-1-2-4-11(9)15/h1-7H,8H2,(H,17,18)
• InChIKey: SGNVCALOHVBXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(1,3-benzodiazol-1-ylmethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(1H-Benzimidazol-1-ylmethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09971821
• PubChem SID: 160988170
• PubChem CID: 3236888

CALCULATED PROPERTIES

• Acid pKa: 3.167187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40417048
• LogD (pH = 7.4): -1.0891284
• Log P: 0.7383519
• Molar Refractivity: 74.5513 cm^3
• Polarizability: 25.148062 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false