1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole

C17H19F3N2S — CID 22909708

IUPAC1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCSc1ccc(-c2cc(C(F)(F)F)nn2C2CCCCC2)cc1
InChIInChI=1S/C17H19F3N2S/c1-23-14-9-7-12(8-10-14)15-11-16(17(18,19)20)21-22(15)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3
InChIKeyJKFMOKMWMXDPJV-UHFFFAOYSA-N
MW340.41 g/mol
LogP5.80
Rot. Bonds3

About 1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole

1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 22909708) has the molecular formula C17H19F3N2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID22909708
Molecular FormulaC17H19F3N2S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCSc1ccc(-c2cc(C(F)(F)F)nn2C2CCCCC2)cc1
InChIInChI=1S/C17H19F3N2S/c1-23-14-9-7-12(8-10-14)15-11-16(17(18,19)20)21-22(15)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3
InChIKeyJKFMOKMWMXDPJV-UHFFFAOYSA-N
XLogP5.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.41
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole (CID 22909708) is 1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole is CSc1ccc(-c2cc(C(F)(F)F)nn2C2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is JKFMOKMWMXDPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2S/c1-23-14-9-7-12(8-10-14)15-11-16(17(18,19)20)21-22(15)13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3.
What are the key properties of 1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole?
1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 340.41 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22909708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).