1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 13822
• Molecular Formular: C5H5N3O4
• Molecular Mass: 171.1109
• Monoisotopic Mass: 171.02800566
• SMILES: c1(c(nn(c1)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: Cn1nc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(6-7)5(9)10/h2H,1H3,(H,9,10)
• InChIKey: OMMBYRSUPXNTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-nitropyrazole-3-carboxylic acid
• Synonyms: 1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 4598-86-1
• MDL Number: MFCD00464004
• PubChem SID: 160977129
• PubChem CID: 535976

CALCULATED PROPERTIES

• Acid pKa: 3.4305599
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6738117
• LogD (pH = 7.4): -3.010466
• Log P: 0.3845233
• Molar Refractivity: 49.1703 cm^3
• Polarizability: 13.457647 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -0.29

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%