2-[4-chloro-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 278234
• Molecular Formular: C7H5ClF4N2O2
• Molecular Mass: 260.5734128
• Monoisotopic Mass: 259.99756797
• SMILES: c1(c(nn(c1C(F)F)CC(=O)O)C(F)F)Cl
• Canonical SMILES: OC(=O)Cn1nc(c(c1C(F)F)Cl)C(F)F
• InChI: InChI=1S/C7H5ClF4N2O2/c8-3-4(6(9)10)13-14(1-2(15)16)5(3)7(11)12/h6-7H,1H2,(H,15,16)
• InChIKey: HLIPUVSMEOUMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid
• Synonyms: 2-[4-chloro-3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD03419712
• PubChem SID: 164334144
• PubChem CID: 17024555

CALCULATED PROPERTIES

• Acid pKa: 2.7533953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3430383
• LogD (pH = 7.4): -2.1592696
• Log P: 1.3382671
• Molar Refractivity: 55.5426 cm^3
• Polarizability: 16.810528 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%