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

C22H12ClF2N3S — CID 44595392

IUPAC4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H12ClF2N3S/c23-15-2-8-18(9-3-15)29-21-13-28(17-6-4-16(24)5-7-17)27-22(21)19-10-1-14(12-26)11-20(19)25/h1-11,13H
InChIKeyDCSKGSAHHHVCRT-UHFFFAOYSA-N
MW423.88 g/mol
LogP6.49
Rot. Bonds4

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

4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile (PubChem CID 44595392) has the molecular formula C22H12ClF2N3S and a molecular weight of 423.88 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile
PubChem CID44595392
Molecular FormulaC22H12ClF2N3S
Molecular Weight423.88 g/mol
Exact Mass423.04
IUPAC Name4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C22H12ClF2N3S/c23-15-2-8-18(9-3-15)29-21-13-28(17-6-4-16(24)5-7-17)27-22(21)19-10-1-14(12-26)11-20(19)25/h1-11,13H
InChIKeyDCSKGSAHHHVCRT-UHFFFAOYSA-N
XLogP6.49
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 56.49
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]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile (CID 44595392) is 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile is N#Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile?
The InChIKey is DCSKGSAHHHVCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF2N3S/c23-15-2-8-18(9-3-15)29-21-13-28(17-6-4-16(24)5-7-17)27-22(21)19-10-1-14(12-26)11-20(19)25/h1-11,13H.
What are the key properties of 4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile?
4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]-3-fluorobenzonitrile has a molecular weight of 423.88 g/mol, XLogP of 6.49, 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]-3-fluorobenzonitrile is sourced from PubChem (CID 44595392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).