1-methyl-5-nitro-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 87112
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: n1cc(c(n1C)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1n(C)ncc1C(=O)O
• InChI: InChI=1S/C5H5N3O4/c1-7-4(8(11)12)3(2-6-7)5(9)10/h2H,1H3,(H,9,10)
• InChIKey: XLSBYMROSSRRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-nitropyrazole-4-carboxylic acid
• Synonyms: 1-Methyl-5-nitropyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD00052540
• PubChem SID: 162074228
• PubChem CID: 270609

CALCULATED PROPERTIES

• Acid pKa: 3.651084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7581413
• LogD (pH = 7.4): -3.2365792
• Log P: 0.087963976
• Molar Refractivity: 48.7956 cm^3
• Polarizability: 13.457797 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant