4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

C20H18FN3S — CID 68996229

IUPAC4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2)c(C)c1C(C)Sc1ccc(F)cc1
InChIInChI=1S/C20H18FN3S/c1-13-20(15(3)25-19-10-6-17(21)7-11-19)14(2)24(23-13)18-8-4-16(12-22)5-9-18/h4-11,15H,1-3H3
InChIKeyPXJLMIQLUAQATF-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.35
Rot. Bonds4

About 4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile

4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (PubChem CID 68996229) has the molecular formula C20H18FN3S and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
PubChem CID68996229
Molecular FormulaC20H18FN3S
Molecular Weight351.45 g/mol
Exact Mass351.12
IUPAC Name4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2)c(C)c1C(C)Sc1ccc(F)cc1
InChIInChI=1S/C20H18FN3S/c1-13-20(15(3)25-19-10-6-17(21)7-11-19)14(2)24(23-13)18-8-4-16(12-22)5-9-18/h4-11,15H,1-3H3
InChIKeyPXJLMIQLUAQATF-UHFFFAOYSA-N
XLogP5.35
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile (CID 68996229) is 4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is Cc1nn(-c2ccc(C#N)cc2)c(C)c1C(C)Sc1ccc(F)cc1.
What is the InChIKey of 4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
The InChIKey is PXJLMIQLUAQATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3S/c1-13-20(15(3)25-19-10-6-17(21)7-11-19)14(2)24(23-13)18-8-4-16(12-22)5-9-18/h4-11,15H,1-3H3.
What are the key properties of 4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile?
4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile has a molecular weight of 351.45 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 68996229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).