2-(4-chloro-1H-pyrazol-1-yl)-2-methylpropanoic acid

• ChemBase ID: 267153
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1(C(C(=O)O)(C)C)ncc(c1)Cl
• Canonical SMILES: OC(=O)C(n1ncc(c1)Cl)(C)C
• InChI: InChI=1S/C7H9ClN2O2/c1-7(2,6(11)12)10-4-5(8)3-9-10/h3-4H,1-2H3,(H,11,12)
• InChIKey: FXOYRQOITFKUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-2-methylpropanoic acid
• Synonyms: 2-(4-chloro-1H-pyrazol-1-yl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD04967793
• PubChem SID: 164323063
• PubChem CID: 7017276

CALCULATED PROPERTIES

• Acid pKa: 3.184342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81283695
• LogD (pH = 7.4): -1.9644866
• Log P: 1.484664
• Molar Refractivity: 55.058 cm^3
• Polarizability: 17.042 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.285

Product Information

• Purity: 95%