5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole

C24H21F3N2O2S2 — CID 174549115

IUPAC5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1cccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1
InChIInChI=1S/C24H21F3N2O2S2/c1-15(2)16-6-4-8-18(12-16)29-20(14-23(28-29)24(25,26)27)22-11-10-21(32-22)17-7-5-9-19(13-17)33(3,30)31/h4-15H,1-3H3
InChIKeyBEJYEJRDOGDNFO-UHFFFAOYSA-N
MW490.57 g/mol
LogP6.81
Rot. Bonds5

About 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole

5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 174549115) has the molecular formula C24H21F3N2O2S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID174549115
Molecular FormulaC24H21F3N2O2S2
Molecular Weight490.57 g/mol
Exact Mass490.10
IUPAC Name5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)c1cccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1
InChIInChI=1S/C24H21F3N2O2S2/c1-15(2)16-6-4-8-18(12-16)29-20(14-23(28-29)24(25,26)27)22-11-10-21(32-22)17-7-5-9-19(13-17)33(3,30)31/h4-15H,1-3H3
InChIKeyBEJYEJRDOGDNFO-UHFFFAOYSA-N
XLogP6.81
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole (CID 174549115) is 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole is CC(C)c1cccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)c1.
What is the InChIKey of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is BEJYEJRDOGDNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O2S2/c1-15(2)16-6-4-8-18(12-16)29-20(14-23(28-29)24(25,26)27)22-11-10-21(32-22)17-7-5-9-19(13-17)33(3,30)31/h4-15H,1-3H3.
What are the key properties of 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole?
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 490.57 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-(3-propan-2-ylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 174549115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).