1-(2,6-dichloro-4-nitrophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 276852
• Molecular Formular: C10H5Cl2N3O4
• Molecular Mass: 302.0704
• Monoisotopic Mass: 300.96571102
• SMILES: n1(nc(cc1)C(=O)O)c1c(cc([N+](=O)[O-])cc1Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1n1ccc(n1)C(=O)O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C10H5Cl2N3O4/c11-6-3-5(15(18)19)4-7(12)9(6)14-2-1-8(13-14)10(16)17/h1-4H,(H,16,17)
• InChIKey: PAYQQVSQNQBVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloro-4-nitrophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,6-dichloro-4-nitrophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2,6-dichloro-4-nitrophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12458210
• PubChem SID: 164332762
• PubChem CID: 43381224

CALCULATED PROPERTIES

• Acid pKa: 3.1646614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93978554
• LogD (pH = 7.4): -0.2009475
• Log P: 3.250571
• Molar Refractivity: 68.2382 cm^3
• Polarizability: 25.663534 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 3.486

Product Information

• Purity: 95%