1-methyl-1H-pyrazole-4-carbohydrazide

• ChemBase ID: 275758
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(cn(nc1)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cnn(c1)C
• InChI: InChI=1S/C5H8N4O/c1-9-3-4(2-7-9)5(10)8-6/h2-3H,6H2,1H3,(H,8,10)
• InChIKey: SQXMGIRXVMUSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 170020-91-4
• MDL Number: MFCD04969895
• PubChem SID: 164331668
• PubChem CID: 7017670

CALCULATED PROPERTIES

• Acid pKa: 12.875546
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0454277
• LogD (pH = 7.4): -1.0447396
• Log P: -1.0447295
• Molar Refractivity: 48.5239 cm^3
• Polarizability: 13.233344 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -1.284

Product Information

• Purity: 95%