1H-pyrazole-5-carbohydrazide

• ChemBase ID: 57583
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: [nH]1c(ccn1)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccn[nH]1
• InChI: InChI=1S/C4H6N4O/c5-7-4(9)3-1-2-6-8-3/h1-2H,5H2,(H,6,8)(H,7,9)
• InChIKey: VWOQOMNXHWAQMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 2H-pyrazole-3-carbohydrazide
• Synonyms: 1H-Pyrazole-5-carbohydrazide

Database IDs

• CAS Number: 26275-64-9
• MDL Number: MFCD00717711
• PubChem SID: 162062346
• PubChem CID: 7147494

CALCULATED PROPERTIES

• Acid pKa: 9.012488
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2494217
• LogD (pH = 7.4): -1.2586291
• Log P: -1.2484045
• Molar Refractivity: 33.1854 cm^3
• Polarizability: 11.491709 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