3-(1H-pyrazol-1-yl)propanehydrazide

• ChemBase ID: 57817
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: n1(cccn1)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCn1cccn1
• InChI: InChI=1S/C6H10N4O/c7-9-6(11)2-5-10-4-1-3-8-10/h1,3-4H,2,5,7H2,(H,9,11)
• InChIKey: XNZLTYISUNMPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)propanehydrazide
• IUPAC Traditional name: 3-(pyrazol-1-yl)propanehydrazide
• Synonyms: 3-(1H-Pyrazol-1-yl)propanohydrazide

Database IDs

• CAS Number: 1177300-40-1
• MDL Number: MFCD12030827
• PubChem SID: 162062580
• PubChem CID: 45791259

CALCULATED PROPERTIES

• Acid pKa: 12.4410305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9899888
• LogD (pH = 7.4): -0.98735386
• Log P: -0.98731637
• Molar Refractivity: 52.0517 cm^3
• Polarizability: 15.333361 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false