6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile

C21H12ClFN4S — CID 44594680

IUPAC6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)nc1
InChIInChI=1S/C21H12ClFN4S/c22-15-2-8-18(9-3-15)28-20-13-27(17-6-4-16(23)5-7-17)26-21(20)19-10-1-14(11-24)12-25-19/h1-10,12-13H
InChIKeySYVDHHIWJYSSRR-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.75
Rot. Bonds4

About 6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile

6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile (PubChem CID 44594680) has the molecular formula C21H12ClFN4S and a molecular weight of 406.87 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile
PubChem CID44594680
Molecular FormulaC21H12ClFN4S
Molecular Weight406.87 g/mol
Exact Mass406.05
IUPAC Name6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)nc1
InChIInChI=1S/C21H12ClFN4S/c22-15-2-8-18(9-3-15)28-20-13-27(17-6-4-16(23)5-7-17)26-21(20)19-10-1-14(11-24)12-25-19/h1-10,12-13H
InChIKeySYVDHHIWJYSSRR-UHFFFAOYSA-N
XLogP5.75
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile (CID 44594680) is 6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile is N#Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)nc1.
What is the InChIKey of 6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile?
The InChIKey is SYVDHHIWJYSSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4S/c22-15-2-8-18(9-3-15)28-20-13-27(17-6-4-16(23)5-7-17)26-21(20)19-10-1-14(11-24)12-25-19/h1-10,12-13H.
What are the key properties of 6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile?
6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile has a molecular weight of 406.87 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 44594680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).