3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 66402
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: [nH]1nc(cc1c1ccc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C10H7N3O4/c14-10(15)9-5-8(11-12-9)6-1-3-7(4-2-6)13(16)17/h1-5H,(H,11,12)(H,14,15)
• InChIKey: YTCUAJQXEKPQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid; 5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-nitrophenyl)-2H-pyrazole-3-carboxylic acid; 5-(4-nitrophenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-nitrophenyl)-1{H}-pyrazole-5-carboxylic acid; 5-(4-Nitrophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 189083-63-4
• MDL Number: MFCD06245166; MFCD03086935
• PubChem SID: 162032140
• PubChem CID: 2771349

CALCULATED PROPERTIES

• Acid pKa: 3.1667287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48140493
• LogD (pH = 7.4): -1.6231872
• Log P: 1.8280737
• Molar Refractivity: 57.9638 cm^3
• Polarizability: 22.336264 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.033

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%