3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 95892
• Molecular Formular: C9H6BrF3N2S
• Molecular Mass: 311.1215496
• Monoisotopic Mass: 309.93871586
• SMILES: n1(c(cc(n1)c1ccc(s1)Br)C(F)(F)F)C
• Canonical SMILES: FC(c1cc(nn1C)c1ccc(s1)Br)(F)F
• InChI: InChI=1S/C9H6BrF3N2S/c1-15-7(9(11,12)13)4-5(14-15)6-2-3-8(10)16-6/h2-4H,1H3
• InChIKey: CWMFRUPCHXXCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(5-bromothiophen-2-yl)-1-methyl-5-(trifluoromethyl)pyrazole
• Synonyms: 3-(5-Bromo-2-thienyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD01570516
• PubChem SID: 162082541
• PubChem CID: 2780596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9439192
• LogD (pH = 7.4): 3.9439278
• Log P: 3.9439278
• Molar Refractivity: 69.2494 cm^3
• Polarizability: 22.777805 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant