1-(3-nitrophenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 257338
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: n1c(ccn1c1cc([N+](=O)[O-])ccc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)n1ccc(n1)C(=O)O
• InChI: InChI=1S/C10H7N3O4/c14-10(15)9-4-5-12(11-9)7-2-1-3-8(6-7)13(16)17/h1-6H,(H,14,15)
• InChIKey: KZHHALAAVBNCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-nitrophenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(3-nitrophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11505396
• PubChem SID: 164313248
• PubChem CID: 39870004

CALCULATED PROPERTIES

• Acid pKa: 3.1649063
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26810005
• LogD (pH = 7.4): -1.409001
• Log P: 2.0424817
• Molar Refractivity: 58.6286 cm^3
• Polarizability: 21.701473 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%