2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine

C21H16F3N3O2S2 — CID 20601441

IUPAC2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(C)(=O)=O)nc3)cc2)s1
InChIInChI=1S/C21H16F3N3O2S2/c1-13-3-9-18(30-13)15-6-4-14(5-7-15)17-11-19(21(22,23)24)26-27(17)16-8-10-20(25-12-16)31(2,28)29/h3-12H,1-2H3
InChIKeyCELXPCYLUXMXPD-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.39
Rot. Bonds4

About 2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine

2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine (PubChem CID 20601441) has the molecular formula C21H16F3N3O2S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine
PubChem CID20601441
Molecular FormulaC21H16F3N3O2S2
Molecular Weight463.51 g/mol
Exact Mass463.06
IUPAC Name2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine
SMILESCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(C)(=O)=O)nc3)cc2)s1
InChIInChI=1S/C21H16F3N3O2S2/c1-13-3-9-18(30-13)15-6-4-14(5-7-15)17-11-19(21(22,23)24)26-27(17)16-8-10-20(25-12-16)31(2,28)29/h3-12H,1-2H3
InChIKeyCELXPCYLUXMXPD-UHFFFAOYSA-N
XLogP5.39
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The IUPAC name of 2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine (CID 20601441) is 2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The canonical SMILES for 2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine is Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(C)(=O)=O)nc3)cc2)s1.
What is the InChIKey of 2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
The InChIKey is CELXPCYLUXMXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S2/c1-13-3-9-18(30-13)15-6-4-14(5-7-15)17-11-19(21(22,23)24)26-27(17)16-8-10-20(25-12-16)31(2,28)29/h3-12H,1-2H3.
What are the key properties of 2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine?
2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine has a molecular weight of 463.51 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-[5-[4-(5-methylthiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 20601441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).