5-nitro-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 43478
• Molecular Formular: C4H5N5O3
• Molecular Mass: 171.1142
• Monoisotopic Mass: 171.03923905
• SMILES: c1(cc(n[nH]1)C(=O)NN)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(n[nH]1)C(=O)NN
• InChI: InChI=1S/C4H5N5O3/c5-6-4(10)2-1-3(8-7-2)9(11)12/h1H,5H2,(H,6,10)(H,7,8)
• InChIKey: WNPZPLAIXATZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-pyrazole-3-carbohydrazide
• IUPAC Traditional name: 5-nitro-1H-pyrazole-3-carbohydrazide
• Synonyms: 5-Nitro-1H-pyrazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD03423259
• PubChem SID: 162048241
• PubChem CID: 19618214

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.8520184
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0924337
• LogD (pH = 7.4): -2.3601704
• Log P: -0.92928827
• Molar Refractivity: 39.5139 cm^3
• Polarizability: 13.607228 Å^3
• Polar Surface Area: 129.62 Å^2

PROPERTIES

Physical Property

• Melting Point: 179 - 180 °C; 179-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%