3-(3-methylbutyl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 60928
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N1=C(CC(=O)N1)CCC(C)C
• Canonical SMILES: CC(CCC1=NNC(=O)C1)C
• InChI: InChI=1S/C8H14N2O/c1-6(2)3-4-7-5-8(11)10-9-7/h6H,3-5H2,1-2H3,(H,10,11)
• InChIKey: VRKIDYYMSITXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-(3-methylbutyl)-2,4-dihydropyrazol-3-one
• Synonyms: 5-(3-Methylbutyl)-2,4-dihydro-3H-pyrazol-3-one; 3-isopentyl-1H-pyrazol-5(4H)-one

Database IDs

• MDL Number: MFCD11501616
• PubChem SID: 162026669
• PubChem CID: 42648468

CALCULATED PROPERTIES

• Acid pKa: 11.762557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5216513
• LogD (pH = 7.4): 1.5217401
• Log P: 1.5217584
• Molar Refractivity: 43.1957 cm^3
• Polarizability: 16.676847 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false