2-(1-tert-butyl-1H-pyrazol-4-yl)-2-oxoacetic acid

• ChemBase ID: 258986
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(cn(nc1)C(C)(C)C)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C9H12N2O3/c1-9(2,3)11-5-6(4-10-11)7(12)8(13)14/h4-5H,1-3H3,(H,13,14)
• InChIKey: POJJDOVBFHAMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-tert-butyl-1H-pyrazol-4-yl)-2-oxoacetic acid
• IUPAC Traditional name: (1-tert-butylpyrazol-4-yl)(oxo)acetic acid
• Synonyms: 2-(1-tert-butyl-1H-pyrazol-4-yl)-2-oxoacetic acid

Database IDs

• MDL Number: MFCD11857904
• PubChem SID: 164314896
• PubChem CID: 39870883

CALCULATED PROPERTIES

• Acid pKa: 2.7531154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7207367
• LogD (pH = 7.4): -2.5261872
• Log P: 0.86238396
• Molar Refractivity: 60.9647 cm^3
• Polarizability: 18.760284 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.607

Product Information

• Purity: 95%