3-(3,5-dimethyl-1H-pyrazol-4-yl)propanehydrazide

• ChemBase ID: 35113
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C8H14N4O/c1-5-7(6(2)12-11-5)3-4-8(13)10-9/h3-4,9H2,1-2H3,(H,10,13)(H,11,12)
• InChIKey: NBQIROUFTRKVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanehydrazide
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)propanehydrazide
• Synonyms: 3-(3,5-Dimethyl-1H-pyrazol-4-yl)propanohydrazide

Database IDs

• CAS Number: 634884-72-3
• MDL Number: MFCD01134800
• PubChem SID: 160998420
• PubChem CID: 854345

CALCULATED PROPERTIES

• Acid pKa: 12.679327
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.41871697
• LogD (pH = 7.4): -0.4128177
• Log P: -0.41274005
• Molar Refractivity: 51.7015 cm^3
• Polarizability: 18.841263 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false