5-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 57362
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: n1c(cc([nH]1)C(=O)O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1Cl)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H6Cl2N2O2/c11-6-2-1-5(3-7(6)12)8-4-9(10(15)16)14-13-8/h1-4H,(H,13,14)(H,15,16)
• InChIKey: KTLNOKUDBRHUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid; 3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid; 5-(3,4-dichlorophenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid; 3-(3,4-Dichlorophenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 276684-04-9
• MDL Number: MFCD03030206
• PubChem SID: 162062125
• PubChem CID: 4595385

CALCULATED PROPERTIES

• Acid pKa: 3.1670692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7868185
• LogD (pH = 7.4): -0.35506722
• Log P: 3.0961788
• Molar Refractivity: 61.2529 cm^3
• Polarizability: 24.240223 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.965

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%