1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 71794
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: n1(c(cc(n1)[N+](=O)[O-])C(=O)O)C
• Canonical SMILES: [O-][N+](=O)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C5H5N3O4/c1-7-3(5(9)10)2-4(6-7)8(11)12/h2H,1H3,(H,9,10)
• InChIKey: ZTTJIDURGGLBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-nitropyrazole-3-carboxylic acid
• Synonyms: 1-Methyl-3-nitro-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06805246
• PubChem SID: 162103743
• PubChem CID: 5200387

CALCULATED PROPERTIES

• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.2307742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7352036
• LogD (pH = 7.4): -2.9267378
• Log P: 0.5131316
• Molar Refractivity: 49.7333 cm^3
• Polarizability: 13.461745 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.08

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%