2-[3-methyl-1-(3-methylbutyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 281229
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: N1(N=C(C(C1=O)CC(=O)O)C)CCC(C)C
• Canonical SMILES: CC(CCN1N=C(C(C1=O)CC(=O)O)C)C
• InChI: InChI=1S/C11H18N2O3/c1-7(2)4-5-13-11(16)9(6-10(14)15)8(3)12-13/h7,9H,4-6H2,1-3H3,(H,14,15)
• InChIKey: OLDHSYDEJBUYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-1-(3-methylbutyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: [3-methyl-1-(3-methylbutyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
• Synonyms: 2-[3-methyl-1-(3-methylbutyl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD14661888
• PubChem SID: 180666760
• PubChem CID: 54595393

CALCULATED PROPERTIES

• Acid pKa: 4.5171084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12214707
• LogD (pH = 7.4): -1.6482726
• Log P: 1.1469735
• Molar Refractivity: 58.978 cm^3
• Polarizability: 22.768127 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.399

Product Information

• Purity: 95%