1H-pyrazole-4-carbohydrazide

• ChemBase ID: 60350
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: [nH]1cc(cn1)C(=O)NN
• Canonical SMILES: NNC(=O)c1c[nH]nc1
• InChI: InChI=1S/C4H6N4O/c5-8-4(9)3-1-6-7-2-3/h1-2H,5H2,(H,6,7)(H,8,9)
• InChIKey: NRSROFSJAIJRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-4-carbohydrazide
• IUPAC Traditional name: 1H-pyrazole-4-carbohydrazide
• Synonyms: 1H-Pyrazole-4-carbohydrazide

Database IDs

• CAS Number: 87551-45-9
• MDL Number: MFCD12139713
• PubChem SID: 162026091
• PubChem CID: 13031723

CALCULATED PROPERTIES

• Acid pKa: 8.808114
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1693257
• LogD (pH = 7.4): -1.1849345
• Log P: -1.1684055
• Molar Refractivity: 33.3079 cm^3
• Polarizability: 11.490194 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false