3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one

C24H20F6N2OS — CID 161437239

IUPAC3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one
SMILESO=C(CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F)C1CCC1Sc1ccc(F)cc1
InChIInChI=1S/C24H20F6N2OS/c25-16-4-8-18(9-5-16)34-21-12-10-19(21)20(33)11-1-14-13-32(31-22(14)23(26)27)17-6-2-15(3-7-17)24(28,29)30/h2-9,13,19,21,23H,1,10-12H2
InChIKeyZEVYZYPOXUTLAK-UHFFFAOYSA-N
MW498.49 g/mol
LogP7.04
Rot. Bonds8

About 3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one

3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one (PubChem CID 161437239) has the molecular formula C24H20F6N2OS and a molecular weight of 498.49 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one
PubChem CID161437239
Molecular FormulaC24H20F6N2OS
Molecular Weight498.49 g/mol
Exact Mass498.12
IUPAC Name3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one
SMILESO=C(CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F)C1CCC1Sc1ccc(F)cc1
InChIInChI=1S/C24H20F6N2OS/c25-16-4-8-18(9-5-16)34-21-12-10-19(21)20(33)11-1-14-13-32(31-22(14)23(26)27)17-6-2-15(3-7-17)24(28,29)30/h2-9,13,19,21,23H,1,10-12H2
InChIKeyZEVYZYPOXUTLAK-UHFFFAOYSA-N
XLogP7.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one?
The IUPAC name of 3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one (CID 161437239) is 3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one.
What is the SMILES notation for 3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one?
The canonical SMILES for 3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one is O=C(CCc1cn(-c2ccc(C(F)(F)F)cc2)nc1C(F)F)C1CCC1Sc1ccc(F)cc1.
What is the InChIKey of 3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one?
The InChIKey is ZEVYZYPOXUTLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2OS/c25-16-4-8-18(9-5-16)34-21-12-10-19(21)20(33)11-1-14-13-32(31-22(14)23(26)27)17-6-2-15(3-7-17)24(28,29)30/h2-9,13,19,21,23H,1,10-12H2.
What are the key properties of 3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one?
3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one has a molecular weight of 498.49 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[2-(4-fluorophenyl)sulfanylcyclobutyl]propan-1-one is sourced from PubChem (CID 161437239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).