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

• ChemBase ID: 21803
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(n[nH]c(c1)C)C(=O)NN
• Canonical SMILES: Cc1cc(n[nH]1)C(=O)NN
• InChI: InChI=1S/C5H8N4O/c1-3-2-4(9-8-3)5(10)7-6/h2H,6H2,1H3,(H,7,10)(H,8,9)
• InChIKey: FWNHUZOBVQZERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrazole-3-carbohydrazide; 3-methyl-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-methyl-1H-pyrazole-3-carbohydrazide; 5-methyl-2H-pyrazole-3-carbohydrazide
• Synonyms: 5-Methyl-1H-pyrazole-3-carbohydrazide; 3-methyl-1H-pyrazole-5-carbohydrazide

Database IDs

• CAS Number: 40535-14-6
• MDL Number: MFCD00068101; MFCD03423274
• PubChem SID: 160985110
• PubChem CID: 737234

CALCULATED PROPERTIES

• Acid pKa: 9.737194
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1180769
• LogD (pH = 7.4): -1.1189916
• Log P: -1.1170343
• Molar Refractivity: 37.7769 cm^3
• Polarizability: 13.23542 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C
• Hydrophobicity(logP): -0.664

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95%; 97%