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

C22H17F3N2O2S2 — CID 59631910

IUPAC1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccccc3)s2)c1
InChIInChI=1S/C22H17F3N2O2S2/c1-31(28,29)17-9-5-8-16(12-17)19-10-11-20(30-19)18-13-21(22(23,24)25)26-27(18)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3
InChIKeyGPUJKOGHPVWOQR-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.75
Rot. Bonds5

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

1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 59631910) has the molecular formula C22H17F3N2O2S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID59631910
Molecular FormulaC22H17F3N2O2S2
Molecular Weight462.52 g/mol
Exact Mass462.07
IUPAC Name1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccccc3)s2)c1
InChIInChI=1S/C22H17F3N2O2S2/c1-31(28,29)17-9-5-8-16(12-17)19-10-11-20(30-19)18-13-21(22(23,24)25)26-27(18)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3
InChIKeyGPUJKOGHPVWOQR-UHFFFAOYSA-N
XLogP5.75
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 59631910) is 1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccccc3)s2)c1.
What is the InChIKey of 1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is GPUJKOGHPVWOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2S2/c1-31(28,29)17-9-5-8-16(12-17)19-10-11-20(30-19)18-13-21(22(23,24)25)26-27(18)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3.
What are the key properties of 1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 462.52 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59631910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).