4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine

C21H16FN3S — CID 15837968

IUPAC4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine
SMILESCSc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H16FN3S/c1-26-19-8-6-18(7-9-19)25-14-20(15-10-12-23-13-11-15)21(24-25)16-2-4-17(22)5-3-16/h2-14H,1H3
InChIKeyXMMOTDKKHDJLAR-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.46
Rot. Bonds4

About 4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine

4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine (PubChem CID 15837968) has the molecular formula C21H16FN3S and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine
PubChem CID15837968
Molecular FormulaC21H16FN3S
Molecular Weight361.45 g/mol
Exact Mass361.10
IUPAC Name4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine
SMILESCSc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H16FN3S/c1-26-19-8-6-18(7-9-19)25-14-20(15-10-12-23-13-11-15)21(24-25)16-2-4-17(22)5-3-16/h2-14H,1H3
InChIKeyXMMOTDKKHDJLAR-UHFFFAOYSA-N
XLogP5.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine?
The IUPAC name of 4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine (CID 15837968) is 4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine is CSc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine?
The InChIKey is XMMOTDKKHDJLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3S/c1-26-19-8-6-18(7-9-19)25-14-20(15-10-12-23-13-11-15)21(24-25)16-2-4-17(22)5-3-16/h2-14H,1H3.
What are the key properties of 4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine?
4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine has a molecular weight of 361.45 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)pyrazol-4-yl]pyridine is sourced from PubChem (CID 15837968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).