1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 271647
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: n1c(ccn1c1cc(c(cc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H6Cl2N2O2/c11-7-2-1-6(5-8(7)12)14-4-3-9(13-14)10(15)16/h1-5H,(H,15,16)
• InChIKey: QSPGYAIOLVRCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11650174
• PubChem SID: 164327557
• PubChem CID: 43363049

CALCULATED PROPERTIES

• Acid pKa: 3.164908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0000066
• LogD (pH = 7.4): -0.1408956
• Log P: 3.310587
• Molar Refractivity: 60.9135 cm^3
• Polarizability: 23.596687 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 3.52

Product Information

• Purity: 95%