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

• ChemBase ID: 271667
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(C(=O)NN)c(n[nH]c1)C
• Canonical SMILES: Cc1n[nH]cc1C(=O)NN
• InChI: InChI=1S/C5H8N4O/c1-3-4(2-7-9-3)5(10)8-6/h2H,6H2,1H3,(H,7,9)(H,8,10)
• InChIKey: BLLVNROXXUHSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazole-4-carbohydrazide
• IUPAC Traditional name: 3-methyl-1H-pyrazole-4-carbohydrazide
• Synonyms: 3-methyl-1H-pyrazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD18089403
• PubChem SID: 164327577
• PubChem CID: 50987772

CALCULATED PROPERTIES

• Acid pKa: 11.816188
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0379047
• LogD (pH = 7.4): -1.0370628
• Log P: -1.0370355
• Molar Refractivity: 37.8994 cm^3
• Polarizability: 13.234003 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -1.009

Product Information

• Purity: 95%