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

C17H15F3N2O2S2 — CID 19355745

IUPAC1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccs2)c1C(F)(F)F
InChIInChI=1S/C17H15F3N2O2S2/c1-3-22-16(17(18,19)20)14(13-5-4-10-25-13)15(21-22)11-6-8-12(9-7-11)26(2,23)24/h4-10H,3H2,1-2H3
InChIKeyIIRRBQXAXJMHJG-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.72
Rot. Bonds4

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

1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole (PubChem CID 19355745) has the molecular formula C17H15F3N2O2S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole
PubChem CID19355745
Molecular FormulaC17H15F3N2O2S2
Molecular Weight400.45 g/mol
Exact Mass400.05
IUPAC Name1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole
SMILESCCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccs2)c1C(F)(F)F
InChIInChI=1S/C17H15F3N2O2S2/c1-3-22-16(17(18,19)20)14(13-5-4-10-25-13)15(21-22)11-6-8-12(9-7-11)26(2,23)24/h4-10H,3H2,1-2H3
InChIKeyIIRRBQXAXJMHJG-UHFFFAOYSA-N
XLogP4.72
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole (CID 19355745) is 1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole is CCn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccs2)c1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is IIRRBQXAXJMHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2S2/c1-3-22-16(17(18,19)20)14(13-5-4-10-25-13)15(21-22)11-6-8-12(9-7-11)26(2,23)24/h4-10H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole?
1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 400.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylsulfonylphenyl)-4-thiophen-2-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19355745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).