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

C21H14ClF3N2O2S2 — CID 59632482

IUPAC1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C21H14ClF3N2O2S2/c1-31(28,29)14-6-4-5-13(11-14)18-9-10-19(30-18)17-12-20(21(23,24)25)26-27(17)16-8-3-2-7-15(16)22/h2-12H,1H3
InChIKeyDIRKHQVAVLSYMA-UHFFFAOYSA-N
MW482.94 g/mol
LogP6.34
Rot. Bonds4

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

1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 59632482) has the molecular formula C21H14ClF3N2O2S2 and a molecular weight of 482.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID59632482
Molecular FormulaC21H14ClF3N2O2S2
Molecular Weight482.94 g/mol
Exact Mass482.01
IUPAC Name1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C21H14ClF3N2O2S2/c1-31(28,29)14-6-4-5-13(11-14)18-9-10-19(30-18)17-12-20(21(23,24)25)26-27(17)16-8-3-2-7-15(16)22/h2-12H,1H3
InChIKeyDIRKHQVAVLSYMA-UHFFFAOYSA-N
XLogP6.34
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.94
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 59632482) is 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is DIRKHQVAVLSYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O2S2/c1-31(28,29)14-6-4-5-13(11-14)18-9-10-19(30-18)17-12-20(21(23,24)25)26-27(17)16-8-3-2-7-15(16)22/h2-12H,1H3.
What are the key properties of 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 482.94 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59632482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).