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

• ChemBase ID: 66401
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: [nH]1nc(cc1c1cc(ccc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7N3O4/c14-10(15)9-5-8(11-12-9)6-2-1-3-7(4-6)13(16)17/h1-5H,(H,11,12)(H,14,15)
• InChIKey: KOYVJIGBLQRTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 899714-76-2
• MDL Number: MFCD05864799; MFCD03030180
• PubChem SID: 162032139
• PubChem CID: 2771732

CALCULATED PROPERTIES

• Acid pKa: 3.1667006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48148733
• LogD (pH = 7.4): -1.623204
• Log P: 1.8280737
• Molar Refractivity: 57.9638 cm^3
• Polarizability: 22.335558 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.07

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%