1-methyl-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 27333
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(nn(cc1)C)C(=O)NN
• Canonical SMILES: Cn1ccc(n1)C(=O)NN
• InChI: InChI=1S/C5H8N4O/c1-9-3-2-4(8-9)5(10)7-6/h2-3H,6H2,1H3,(H,7,10)
• InChIKey: VHRVJYZZWNADNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-3-carbohydrazide
• IUPAC Traditional name: 1-methylpyrazole-3-carbohydrazide
• Synonyms: 1-Methyl-1H-pyrazole-3-carbohydrazide

Database IDs

• CAS Number: 304665-45-0
• MDL Number: MFCD00463987
• PubChem SID: 160990640
• PubChem CID: 955611

CALCULATED PROPERTIES

• Acid pKa: 13.6567335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.65944123
• LogD (pH = 7.4): -0.6588865
• Log P: -0.6588792
• Molar Refractivity: 48.1519 cm^3
• Polarizability: 13.237413 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false