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

C19H13ClF5N3O — CID 86686586

IUPAC2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
SMILESCc1cc(/C(F)=C/c2ccc(OC(F)(F)F)c(F)c2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C19H13ClF5N3O/c1-11-6-16(27-28(11)10-13-3-5-18(20)26-9-13)14(21)7-12-2-4-17(15(22)8-12)29-19(23,24)25/h2-9H,10H2,1H3/b14-7-
InChIKeyCHVWEONNHMUKQH-AUWJEWJLSA-N
MW429.78 g/mol
LogP5.79
Rot. Bonds5

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

2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine (PubChem CID 86686586) has the molecular formula C19H13ClF5N3O and a molecular weight of 429.78 g/mol. Its IUPAC name is 2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
PubChem CID86686586
Molecular FormulaC19H13ClF5N3O
Molecular Weight429.78 g/mol
Exact Mass429.07
IUPAC Name2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
SMILESCc1cc(/C(F)=C/c2ccc(OC(F)(F)F)c(F)c2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C19H13ClF5N3O/c1-11-6-16(27-28(11)10-13-3-5-18(20)26-9-13)14(21)7-12-2-4-17(15(22)8-12)29-19(23,24)25/h2-9H,10H2,1H3/b14-7-
InChIKeyCHVWEONNHMUKQH-AUWJEWJLSA-N
XLogP5.79
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.78
LogP ≤ 55.79
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-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
The IUPAC name of 2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine (CID 86686586) is 2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine is Cc1cc(/C(F)=C/c2ccc(OC(F)(F)F)c(F)c2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
The InChIKey is CHVWEONNHMUKQH-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H13ClF5N3O/c1-11-6-16(27-28(11)10-13-3-5-18(20)26-9-13)14(21)7-12-2-4-17(15(22)8-12)29-19(23,24)25/h2-9H,10H2,1H3/b14-7-.
What are the key properties of 2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
2-chloro-5-[[3-[(Z)-1-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine has a molecular weight of 429.78 g/mol, XLogP of 5.79, 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-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 86686586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).