1-(4-chloro-2-nitrophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283593
• Molecular Formular: C10H6ClN3O4
• Molecular Mass: 267.62534
• Monoisotopic Mass: 267.00468337
• SMILES: c1([N+](=O)[O-])c(n2ncc(c2)C(=O)O)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])n1ncc(c1)C(=O)O
• InChI: InChI=1S/C10H6ClN3O4/c11-7-1-2-8(9(3-7)14(17)18)13-5-6(4-12-13)10(15)16/h1-5H,(H,15,16)
• InChIKey: DPDFEZAJYYAQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-nitrophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-chloro-2-nitrophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08696960
• PubChem SID: 180669124
• PubChem CID: 19624578

CALCULATED PROPERTIES

• Acid pKa: 3.4155488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18557933
• LogD (pH = 7.4): -1.1389006
• Log P: 2.2606761
• Molar Refractivity: 63.8054 cm^3
• Polarizability: 23.652575 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%