4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole

C19H23F3N2O2S — CID 19356017

IUPAC4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(C2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C19H23F3N2O2S/c1-3-24-18(19(20,21)22)16(13-7-5-4-6-8-13)17(23-24)14-9-11-15(12-10-14)27(2,25)26/h9-13H,3-8H2,1-2H3
InChIKeyLAPOSYHYXBLCNZ-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.04
Rot. Bonds4

About 4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole

4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 19356017) has the molecular formula C19H23F3N2O2S and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID19356017
Molecular FormulaC19H23F3N2O2S
Molecular Weight400.47 g/mol
Exact Mass400.14
IUPAC Name4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(C2CCCCC2)c1C(F)(F)F
InChIInChI=1S/C19H23F3N2O2S/c1-3-24-18(19(20,21)22)16(13-7-5-4-6-8-13)17(23-24)14-9-11-15(12-10-14)27(2,25)26/h9-13H,3-8H2,1-2H3
InChIKeyLAPOSYHYXBLCNZ-UHFFFAOYSA-N
XLogP5.04
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (CID 19356017) is 4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(C2CCCCC2)c1C(F)(F)F.
What is the InChIKey of 4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is LAPOSYHYXBLCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O2S/c1-3-24-18(19(20,21)22)16(13-7-5-4-6-8-13)17(23-24)14-9-11-15(12-10-14)27(2,25)26/h9-13H,3-8H2,1-2H3.
What are the key properties of 4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 400.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19356017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).