2-(3-cyclopropyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 283805
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: n1(nc(cc1)C1CC1)C(C(=O)O)C
• Canonical SMILES: CC(n1ccc(n1)C1CC1)C(=O)O
• InChI: InChI=1S/C9H12N2O2/c1-6(9(12)13)11-5-4-8(10-11)7-2-3-7/h4-7H,2-3H2,1H3,(H,12,13)
• InChIKey: SGKQDTRMEGROBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopropyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(3-cyclopropylpyrazol-1-yl)propanoic acid
• Synonyms: 2-(3-cyclopropyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD04970949
• PubChem SID: 180669336
• PubChem CID: 19621365

CALCULATED PROPERTIES

• Acid pKa: 3.8397849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36485863
• LogD (pH = 7.4): -1.9129758
• Log P: 1.1455537
• Molar Refractivity: 57.5306 cm^3
• Polarizability: 17.930574 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%