1-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283710
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(cn(nc1)Cc1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)Cn1ncc(c1)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2/c12-10-3-1-2-8(4-10)6-14-7-9(5-13-14)11(15)16/h1-5,7H,6H2,(H,15,16)
• InChIKey: NLYKYYBEGQPGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
• Synonyms: 1-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06805384
• PubChem SID: 180669241
• PubChem CID: 19620034

CALCULATED PROPERTIES

• Acid pKa: 3.4260242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3192368
• LogD (pH = 7.4): -1.0104269
• Log P: 2.3872066
• Molar Refractivity: 71.635 cm^3
• Polarizability: 22.745094 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.932

Product Information

• Purity: 95%