4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile

C22H13ClFN3S — CID 58302306

IUPAC4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H13ClFN3S/c23-17-5-11-20(12-6-17)28-21-14-27(19-9-7-18(24)8-10-19)26-22(21)16-3-1-15(13-25)2-4-16/h1-12,14H
InChIKeyYDKIZBFIQNGPSG-UHFFFAOYSA-N
MW405.89 g/mol
LogP6.35
Rot. Bonds4

About 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile

4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile (PubChem CID 58302306) has the molecular formula C22H13ClFN3S and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile
PubChem CID58302306
Molecular FormulaC22H13ClFN3S
Molecular Weight405.89 g/mol
Exact Mass405.05
IUPAC Name4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H13ClFN3S/c23-17-5-11-20(12-6-17)28-21-14-27(19-9-7-18(24)8-10-19)26-22(21)16-3-1-15(13-25)2-4-16/h1-12,14H
InChIKeyYDKIZBFIQNGPSG-UHFFFAOYSA-N
XLogP6.35
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile (CID 58302306) is 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile is N#Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile?
The InChIKey is YDKIZBFIQNGPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3S/c23-17-5-11-20(12-6-17)28-21-14-27(19-9-7-18(24)8-10-19)26-22(21)16-3-1-15(13-25)2-4-16/h1-12,14H.
What are the key properties of 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile?
4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile has a molecular weight of 405.89 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 58302306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).