4-chloro-3-nitro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 24888
• Molecular Formular: C4H2ClN3O4
• Molecular Mass: 191.52938
• Monoisotopic Mass: 190.97338324
• SMILES: c1(c(c(n[nH]1)C(=O)O)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1[nH]nc(c1Cl)C(=O)O
• InChI: InChI=1S/C4H2ClN3O4/c5-1-2(4(9)10)6-7-3(1)8(11)12/h(H,6,7)(H,9,10)
• InChIKey: OJDWLECIBCYADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-1H-pyrazole-5-carboxylic acid; 4-chloro-5-nitro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-chloro-5-nitro-2H-pyrazole-3-carboxylic acid; 4-chloro-5-nitro-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-chloro-3-nitro-1H-pyrazole-5-carboxylic acid; 4-Chloro-5-nitro-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD00475929; MFCD03419328
• PubChem SID: 160988195
• PubChem CID: 1267396

CALCULATED PROPERTIES

• Acid pKa: 3.363907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.128252
• LogD (pH = 7.4): -2.4135582
• Log P: 0.99350023
• Molar Refractivity: 39.3221 cm^3
• Polarizability: 13.831143 Å^3
• Polar Surface Area: 111.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.61

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%