5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile

C20H12F3N5O2S2 — CID 18768821

IUPAC5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3nccs3)c(C#N)c2)nc1
InChIInChI=1S/C20H12F3N5O2S2/c1-32(29,30)14-3-5-18(26-11-14)28-16(9-17(27-28)20(21,22)23)12-2-4-15(13(8-12)10-24)19-25-6-7-31-19/h2-9,11H,1H3
InChIKeyQHQAKSMOAUBKBQ-UHFFFAOYSA-N
MW475.48 g/mol
LogP4.35
Rot. Bonds4

About 5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile

5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile (PubChem CID 18768821) has the molecular formula C20H12F3N5O2S2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile
PubChem CID18768821
Molecular FormulaC20H12F3N5O2S2
Molecular Weight475.48 g/mol
Exact Mass475.04
IUPAC Name5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3nccs3)c(C#N)c2)nc1
InChIInChI=1S/C20H12F3N5O2S2/c1-32(29,30)14-3-5-18(26-11-14)28-16(9-17(27-28)20(21,22)23)12-2-4-15(13(8-12)10-24)19-25-6-7-31-19/h2-9,11H,1H3
InChIKeyQHQAKSMOAUBKBQ-UHFFFAOYSA-N
XLogP4.35
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile?
The IUPAC name of 5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile (CID 18768821) is 5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile.
What is the SMILES notation for 5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile?
The canonical SMILES for 5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3nccs3)c(C#N)c2)nc1.
What is the InChIKey of 5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile?
The InChIKey is QHQAKSMOAUBKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O2S2/c1-32(29,30)14-3-5-18(26-11-14)28-16(9-17(27-28)20(21,22)23)12-2-4-15(13(8-12)10-24)19-25-6-7-31-19/h2-9,11H,1H3.
What are the key properties of 5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile?
5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile has a molecular weight of 475.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1,3-thiazol-2-yl)benzonitrile is sourced from PubChem (CID 18768821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).