2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine

C21H16F3N3O2S2 — CID 59632317

IUPAC2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccccn3)s2)c1
InChIInChI=1S/C21H16F3N3O2S2/c1-31(28,29)16-7-4-5-14(11-16)18-8-9-19(30-18)17-12-20(21(22,23)24)26-27(17)13-15-6-2-3-10-25-15/h2-12H,13H2,1H3
InChIKeyBYBONAQIXYILCP-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.14
Rot. Bonds5

About 2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine

2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine (PubChem CID 59632317) has the molecular formula C21H16F3N3O2S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
PubChem CID59632317
Molecular FormulaC21H16F3N3O2S2
Molecular Weight463.51 g/mol
Exact Mass463.06
IUPAC Name2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccccn3)s2)c1
InChIInChI=1S/C21H16F3N3O2S2/c1-31(28,29)16-7-4-5-14(11-16)18-8-9-19(30-18)17-12-20(21(22,23)24)26-27(17)13-15-6-2-3-10-25-15/h2-12H,13H2,1H3
InChIKeyBYBONAQIXYILCP-UHFFFAOYSA-N
XLogP5.14
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
The IUPAC name of 2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine (CID 59632317) is 2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccccn3)s2)c1.
What is the InChIKey of 2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
The InChIKey is BYBONAQIXYILCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S2/c1-31(28,29)16-7-4-5-14(11-16)18-8-9-19(30-18)17-12-20(21(22,23)24)26-27(17)13-15-6-2-3-10-25-15/h2-12H,13H2,1H3.
What are the key properties of 2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine has a molecular weight of 463.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 59632317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).