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

• ChemBase ID: 249251
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: n1(c(=O)cc([nH]1)CC(=O)O)CC(C)C
• Canonical SMILES: CC(Cn1[nH]c(cc1=O)CC(=O)O)C
• InChI: InChI=1S/C9H14N2O3/c1-6(2)5-11-8(12)3-7(10-11)4-9(13)14/h3,6,10H,4-5H2,1-2H3,(H,13,14)
• InChIKey: ZUHYFPMWZVPVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655645
• PubChem SID: 164305161
• PubChem CID: 4962216

CALCULATED PROPERTIES

• Acid pKa: 4.4264817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8862195
• LogD (pH = 7.4): -2.6365886
• Log P: 0.22141057
• Molar Refractivity: 62.137 cm^3
• Polarizability: 19.273962 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.281

Product Information

• Purity: 95%