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

• ChemBase ID: 246629
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: n1n(c2c(cc(cc2)Cl)Cl)ccc1C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H6Cl2N2O2/c11-6-1-2-9(7(12)5-6)14-4-3-8(13-14)10(15)16/h1-5H,(H,15,16)
• InChIKey: VBPQJKXKGFYNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11650518
• PubChem SID: 164302539
• PubChem CID: 14129289

CALCULATED PROPERTIES

• Acid pKa: 3.1647866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9999057
• LogD (pH = 7.4): -0.14091334
• Log P: 3.310587
• Molar Refractivity: 60.9135 cm^3
• Polarizability: 23.582907 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.64

Product Information

• Purity: 95%