1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 121603
• Molecular Formular: C6H7N3O4
• Molecular Mass: 185.13748
• Monoisotopic Mass: 185.04365572
• SMILES: c1(c(n(nc1C)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C(=O)O)C
• InChI: InChI=1S/C6H7N3O4/c1-3-4(9(12)13)5(6(10)11)8(2)7-3/h1-2H3,(H,10,11)
• InChIKey: MCTUAJONAXPWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-4-nitropyrazole-3-carboxylic acid
• Synonyms: 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 3920-37-4
• MDL Number: MFCD00662656
• PubChem SID: 162215956
• PubChem CID: 1229771

CALCULATED PROPERTIES

• Acid pKa: 3.4312427
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.008014
• LogD (pH = 7.4): -3.3448675
• Log P: 0.050044265
• Molar Refractivity: 53.0071 cm^3
• Polarizability: 15.174083 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.101

Product Information

• Purity: 95%; 98%