2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetic acid

• ChemBase ID: 277029
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1n(ccc1CC(=O)O)C(C)C
• Canonical SMILES: CC(n1ccc(n1)CC(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-6(2)10-4-3-7(9-10)5-8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
• InChIKey: ZFOZATJOXAYSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetic acid
• IUPAC Traditional name: (1-isopropylpyrazol-3-yl)acetic acid
• Synonyms: 2-[1-(propan-2-yl)-1H-pyrazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD18262425
• PubChem SID: 164332939
• PubChem CID: 50896704

CALCULATED PROPERTIES

• Acid pKa: 4.0963736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22276005
• LogD (pH = 7.4): -1.9054251
• Log P: 1.1980875
• Molar Refractivity: 55.0644 cm^3
• Polarizability: 16.813229 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.367

Product Information

• Purity: 95%