2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine

C19H14ClF4N3S — CID 86686587

IUPAC2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
SMILESCc1cc(/C(F)=C/c2ccc(SC(F)(F)F)cc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C19H14ClF4N3S/c1-12-8-17(26-27(12)11-14-4-7-18(20)25-10-14)16(21)9-13-2-5-15(6-3-13)28-19(22,23)24/h2-10H,11H2,1H3/b16-9-
InChIKeySEFHSELFRLGMBI-SXGWCWSVSA-N
MW427.85 g/mol
LogP6.37
Rot. Bonds5

About 2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine

2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine (PubChem CID 86686587) has the molecular formula C19H14ClF4N3S and a molecular weight of 427.85 g/mol. Its IUPAC name is 2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
PubChem CID86686587
Molecular FormulaC19H14ClF4N3S
Molecular Weight427.85 g/mol
Exact Mass427.05
IUPAC Name2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
SMILESCc1cc(/C(F)=C/c2ccc(SC(F)(F)F)cc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C19H14ClF4N3S/c1-12-8-17(26-27(12)11-14-4-7-18(20)25-10-14)16(21)9-13-2-5-15(6-3-13)28-19(22,23)24/h2-10H,11H2,1H3/b16-9-
InChIKeySEFHSELFRLGMBI-SXGWCWSVSA-N
XLogP6.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.85
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
The IUPAC name of 2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine (CID 86686587) is 2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine is Cc1cc(/C(F)=C/c2ccc(SC(F)(F)F)cc2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
The InChIKey is SEFHSELFRLGMBI-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14ClF4N3S/c1-12-8-17(26-27(12)11-14-4-7-18(20)25-10-14)16(21)9-13-2-5-15(6-3-13)28-19(22,23)24/h2-10H,11H2,1H3/b16-9-.
What are the key properties of 2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine has a molecular weight of 427.85 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-[(Z)-1-fluoro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 86686587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).