1-methyl-4-nitro-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 57844
• Molecular Formular: C5H7N5O3
• Molecular Mass: 185.14078
• Monoisotopic Mass: 185.05488911
• SMILES: n1(nc(c(c1)[N+](=O)[O-])C(=O)NN)C
• Canonical SMILES: [O-][N+](=O)c1cn(nc1C(=O)NN)C
• InChI: InChI=1S/C5H7N5O3/c1-9-2-3(10(12)13)4(8-9)5(11)7-6/h2H,6H2,1H3,(H,7,11)
• InChIKey: FDNHAKFWMLAFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00464012
• PubChem SID: 162062607
• PubChem CID: 3112956

CALCULATED PROPERTIES

• Acid pKa: 10.601828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7193079
• LogD (pH = 7.4): -0.71914184
• Log P: -0.718895
• Molar Refractivity: 55.4766 cm^3
• Polarizability: 15.324081 Å^3
• Polar Surface Area: 118.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false