3-(2,4-dichlorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 120799
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: c1(c(c2c(cc(cc2)Cl)Cl)n[nH]c1)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C10H6Cl2N2O2/c11-5-1-2-6(8(12)3-5)9-7(10(15)16)4-13-14-9/h1-4H,(H,13,14)(H,15,16)
• InChIKey: PPSPSHYWNMQYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215152
• PubChem CID: 28948748

CALCULATED PROPERTIES

• Acid pKa: 3.3760645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0575527
• LogD (pH = 7.4): -0.234703
• Log P: 3.1761777
• Molar Refractivity: 61.3754 cm^3
• Polarizability: 24.232037 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true