1-[(dimethylcarbamoyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283567
• Molecular Formular: C9H10F3N3O3
• Molecular Mass: 265.1892096
• Monoisotopic Mass: 265.06742586
• SMILES: n1(c(cc(n1)C(F)(F)F)C(=O)O)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)Cn1nc(cc1C(=O)O)C(F)(F)F)C
• InChI: InChI=1S/C9H10F3N3O3/c1-14(2)7(16)4-15-5(8(17)18)3-6(13-15)9(10,11)12/h3H,4H2,1-2H3,(H,17,18)
• InChIKey: AQLXGWRXASLIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethylcarbamoyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(dimethylcarbamoyl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-[(dimethylcarbamoyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD15976345
• PubChem SID: 180669098
• PubChem CID: 50896622

CALCULATED PROPERTIES

• Acid pKa: 3.4525192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6765186
• LogD (pH = 7.4): -3.0282562
• Log P: 0.36078155
• Molar Refractivity: 65.397 cm^3
• Polarizability: 19.679369 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.707

Product Information

• Purity: 95%