4-(chloromethyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 237227
• Molecular Formular: C6H6ClF3N2
• Molecular Mass: 198.5734496
• Monoisotopic Mass: 198.01716054
• SMILES: c1(c(cnn1C)CCl)C(F)(F)F
• Canonical SMILES: ClCc1cnn(c1C(F)(F)F)C
• InChI: InChI=1S/C6H6ClF3N2/c1-12-5(6(8,9)10)4(2-7)3-11-12/h3H,2H2,1H3
• InChIKey: NRYVGIDCPNIDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-(chloromethyl)-1-methyl-5-(trifluoromethyl)pyrazole
• Synonyms: 4-(chloromethyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD21774655
• PubChem SID: 164293137
• PubChem CID: 66438147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7861717
• LogD (pH = 7.4): 1.7861972
• Log P: 1.7861975
• Molar Refractivity: 50.6795 cm^3
• Polarizability: 14.067423 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.864

Product Information

• Purity: 95%