4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole

C17H14ClF3N2O2S2 — CID 19355897

IUPAC4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)s2)c1C(F)(F)F
InChIInChI=1S/C17H14ClF3N2O2S2/c1-3-23-16(17(19,20)21)14(12-8-9-13(18)26-12)15(22-23)10-4-6-11(7-5-10)27(2,24)25/h4-9H,3H2,1-2H3
InChIKeyPWVCGVWXVWSMED-UHFFFAOYSA-N
MW434.89 g/mol
LogP5.37
Rot. Bonds4

About 4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole

4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 19355897) has the molecular formula C17H14ClF3N2O2S2 and a molecular weight of 434.89 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID19355897
Molecular FormulaC17H14ClF3N2O2S2
Molecular Weight434.89 g/mol
Exact Mass434.01
IUPAC Name4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)s2)c1C(F)(F)F
InChIInChI=1S/C17H14ClF3N2O2S2/c1-3-23-16(17(19,20)21)14(12-8-9-13(18)26-12)15(22-23)10-4-6-11(7-5-10)27(2,24)25/h4-9H,3H2,1-2H3
InChIKeyPWVCGVWXVWSMED-UHFFFAOYSA-N
XLogP5.37
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.89
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (CID 19355897) is 4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)s2)c1C(F)(F)F.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is PWVCGVWXVWSMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O2S2/c1-3-23-16(17(19,20)21)14(12-8-9-13(18)26-12)15(22-23)10-4-6-11(7-5-10)27(2,24)25/h4-9H,3H2,1-2H3.
What are the key properties of 4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 434.89 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)-1-ethyl-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19355897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).