2-[1-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetohydrazide

• ChemBase ID: 249252
• Molecular Formular: C9H16N4O2
• Molecular Mass: 212.24894
• Monoisotopic Mass: 212.12732577
• SMILES: n1(c(=O)cc([nH]1)CC(=O)NN)CC(C)C
• Canonical SMILES: NNC(=O)Cc1cc(=O)n([nH]1)CC(C)C
• InChI: InChI=1S/C9H16N4O2/c1-6(2)5-13-9(15)4-7(12-13)3-8(14)11-10/h4,6,12H,3,5,10H2,1-2H3,(H,11,14)
• InChIKey: PTEYLMYXJBSEPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetohydrazide
• IUPAC Traditional name: 2-[1-(2-methylpropyl)-5-oxo-2H-pyrazol-3-yl]acetohydrazide
• Synonyms: 2-(1-isobutyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)acetohydrazide

Database IDs

• MDL Number: MFCD06655646
• PubChem SID: 164305162
• PubChem CID: 4962217

CALCULATED PROPERTIES

• Acid pKa: 7.7472324
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8860777
• LogD (pH = 7.4): -1.0317743
• Log P: -0.8820077
• Molar Refractivity: 68.4433 cm^3
• Polarizability: 21.368551 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.551

Product Information

• Purity: 95%