1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(difluoromethyl)sulfanyl]-5-[(pyridin-2-ylmethyl)amino]-1H-pyrazole-3-carbonitrile

• ChemBase ID: 129198
• Molecular Formular: C18H10Cl2F5N5S
• Molecular Mass: 494.268516
• Monoisotopic Mass: 492.99541281
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(C#N)c(SC(F)F)c1NCc1ncccc1
• Canonical SMILES: N#Cc1nn(c(c1SC(F)F)NCc1ccccn1)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2
• InChIKey: MWMQNVGAHVXSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(difluoromethyl)sulfanyl]-5-[(pyridin-2-ylmethyl)amino]-1H-pyrazole-3-carbonitrile
• IUPAC Traditional name: pyriprole
• Synonyms: Pyriprole

Database IDs

• CAS Number: 394730-71-3
• PubChem SID: 162223495
• PubChem CID: 12056859
• Unique Ingredient Identifier: 69OX73ZVJN
• Wikipedia Title: Pyriprole

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2181926
• LogD (pH = 7.4): 6.224974
• Log P: 6.2250614
• Molar Refractivity: 109.6699 cm^3
• Polarizability: 40.473217 Å^3
• Polar Surface Area: 66.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false