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

• ChemBase ID: 122256
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: c1(n(nc(c1)C)CCC)C(=O)NN
• Canonical SMILES: Cc1cc(n(n1)CCC)C(=O)NN
• InChI: InChI=1S/C8H14N4O/c1-3-4-12-7(8(13)10-9)5-6(2)11-12/h5H,3-4,9H2,1-2H3,(H,10,13)
• InChIKey: OWNSDWUZAMHBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-methyl-2-propylpyrazole-3-carbohydrazide
• Synonyms: 3-methyl-1-propyl-1H-pyrazole-5-carbohydrazide

Database IDs

• PubChem SID: 162216609
• PubChem CID: 16394850

CALCULATED PROPERTIES

• Acid pKa: 13.891661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11497923
• LogD (pH = 7.4): -0.114039995
• Log P: -0.11402788
• Molar Refractivity: 62.2655 cm^3
• Polarizability: 18.63867 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true