1,3-dimethyl-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 22185
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: c1c(n(nc1C)C)C(=O)NN
• Canonical SMILES: Cn1nc(cc1C(=O)NN)C
• InChI: InChI=1S/C6H10N4O/c1-4-3-5(6(11)8-7)10(2)9-4/h3H,7H2,1-2H3,(H,8,11)
• InChIKey: JNCYYXYBTYXWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 2,5-dimethylpyrazole-3-carbohydrazide
• Synonyms: 1,3-Dimethylpyrazole-5-carbohydrazide; 1,3-dimethyl-1H-pyrazole-5-carbohydrazide

Database IDs

• CAS Number: 89187-40-6
• MDL Number: MFCD02253833
• PubChem SID: 160985492
• PubChem CID: 4173891

CALCULATED PROPERTIES

• Acid pKa: 13.910745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99432075
• LogD (pH = 7.4): -0.9933705
• Log P: -0.99335825
• Molar Refractivity: 52.9929 cm^3
• Polarizability: 14.982426 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false