4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile

C18H10F5N3O2S — CID 22747250

IUPAC4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
SMILESCS(=O)(=O)c1c(F)cc(-n2nc(C(F)(F)F)cc2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C18H10F5N3O2S/c1-29(27,28)17-13(19)6-12(7-14(17)20)26-15(8-16(25-26)18(21,22)23)11-4-2-10(9-24)3-5-11/h2-8H,1H3
InChIKeyQRDPKZMRWJNESG-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.11
Rot. Bonds3

About 4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile

4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile (PubChem CID 22747250) has the molecular formula C18H10F5N3O2S and a molecular weight of 427.35 g/mol. Its IUPAC name is 4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
PubChem CID22747250
Molecular FormulaC18H10F5N3O2S
Molecular Weight427.35 g/mol
Exact Mass427.04
IUPAC Name4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
SMILESCS(=O)(=O)c1c(F)cc(-n2nc(C(F)(F)F)cc2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C18H10F5N3O2S/c1-29(27,28)17-13(19)6-12(7-14(17)20)26-15(8-16(25-26)18(21,22)23)11-4-2-10(9-24)3-5-11/h2-8H,1H3
InChIKeyQRDPKZMRWJNESG-UHFFFAOYSA-N
XLogP4.11
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile (CID 22747250) is 4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile is CS(=O)(=O)c1c(F)cc(-n2nc(C(F)(F)F)cc2-c2ccc(C#N)cc2)cc1F.
What is the InChIKey of 4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile?
The InChIKey is QRDPKZMRWJNESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F5N3O2S/c1-29(27,28)17-13(19)6-12(7-14(17)20)26-15(8-16(25-26)18(21,22)23)11-4-2-10(9-24)3-5-11/h2-8H,1H3.
What are the key properties of 4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile?
4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile has a molecular weight of 427.35 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-difluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 22747250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).