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

C21H13F3N4O3S — CID 18768839

IUPAC2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(C#N)c2)nc1
InChIInChI=1S/C21H13F3N4O3S/c1-32(29,30)15-5-7-20(26-12-15)28-17(10-19(27-28)21(22,23)24)13-4-6-16(14(9-13)11-25)18-3-2-8-31-18/h2-10,12H,1H3
InChIKeyVZBWIMOYHBMUPN-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.49
Rot. Bonds4

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

2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile (PubChem CID 18768839) has the molecular formula C21H13F3N4O3S and a molecular weight of 458.42 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
PubChem CID18768839
Molecular FormulaC21H13F3N4O3S
Molecular Weight458.42 g/mol
Exact Mass458.07
IUPAC Name2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(C#N)c2)nc1
InChIInChI=1S/C21H13F3N4O3S/c1-32(29,30)15-5-7-20(26-12-15)28-17(10-19(27-28)21(22,23)24)13-4-6-16(14(9-13)11-25)18-3-2-8-31-18/h2-10,12H,1H3
InChIKeyVZBWIMOYHBMUPN-UHFFFAOYSA-N
XLogP4.49
TPSA101.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile?
The IUPAC name of 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile (CID 18768839) is 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile?
The canonical SMILES for 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(C#N)c2)nc1.
What is the InChIKey of 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile?
The InChIKey is VZBWIMOYHBMUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O3S/c1-32(29,30)15-5-7-20(26-12-15)28-17(10-19(27-28)21(22,23)24)13-4-6-16(14(9-13)11-25)18-3-2-8-31-18/h2-10,12H,1H3.
What are the key properties of 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile?
2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile has a molecular weight of 458.42 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 18768839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).