2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine

C23H16ClF4N3O — CID 58020244

IUPAC2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine
SMILESCOc1ccc(Cn2nc(-c3ccccn3)cc2C(F)(F)F)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H16ClF4N3O/c1-32-19-9-8-15(22(25)21(19)14-5-4-6-16(24)11-14)13-31-20(23(26,27)28)12-18(30-31)17-7-2-3-10-29-17/h2-12H,13H2,1H3
InChIKeyCKMYONRMBLUJAJ-UHFFFAOYSA-N
MW461.85 g/mol
LogP6.48
Rot. Bonds5

About 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine

2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine (PubChem CID 58020244) has the molecular formula C23H16ClF4N3O and a molecular weight of 461.85 g/mol. Its IUPAC name is 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine
PubChem CID58020244
Molecular FormulaC23H16ClF4N3O
Molecular Weight461.85 g/mol
Exact Mass461.09
IUPAC Name2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine
SMILESCOc1ccc(Cn2nc(-c3ccccn3)cc2C(F)(F)F)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H16ClF4N3O/c1-32-19-9-8-15(22(25)21(19)14-5-4-6-16(24)11-14)13-31-20(23(26,27)28)12-18(30-31)17-7-2-3-10-29-17/h2-12H,13H2,1H3
InChIKeyCKMYONRMBLUJAJ-UHFFFAOYSA-N
XLogP6.48
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.85
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine?
The IUPAC name of 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine (CID 58020244) is 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine.
What is the SMILES notation for 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine?
The canonical SMILES for 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine is COc1ccc(Cn2nc(-c3ccccn3)cc2C(F)(F)F)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine?
The InChIKey is CKMYONRMBLUJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O/c1-32-19-9-8-15(22(25)21(19)14-5-4-6-16(24)11-14)13-31-20(23(26,27)28)12-18(30-31)17-7-2-3-10-29-17/h2-12H,13H2,1H3.
What are the key properties of 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine?
2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine has a molecular weight of 461.85 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine is sourced from PubChem (CID 58020244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).