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

C23H17Cl2F4N3O — CID 87578014

IUPAC2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride
SMILESCOc1ccc(Cn2nc(-c3ccccn3)cc2C(F)(F)F)c(F)c1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C23H16ClF4N3O.ClH/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;1H
InChIKeyBVBSWTIWTAIXOA-UHFFFAOYSA-N
MW498.31 g/mol
LogP6.90
Rot. Bonds5

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

2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride (PubChem CID 87578014) has the molecular formula C23H17Cl2F4N3O and a molecular weight of 498.31 g/mol. Its IUPAC name is 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride
PubChem CID87578014
Molecular FormulaC23H17Cl2F4N3O
Molecular Weight498.31 g/mol
Exact Mass497.07
IUPAC Name2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride
SMILESCOc1ccc(Cn2nc(-c3ccccn3)cc2C(F)(F)F)c(F)c1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C23H16ClF4N3O.ClH/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;1H
InChIKeyBVBSWTIWTAIXOA-UHFFFAOYSA-N
XLogP6.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.31
LogP ≤ 56.90
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;hydrochloride?
The IUPAC name of 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride (CID 87578014) is 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride.
What is the SMILES notation for 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride?
The canonical SMILES for 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride is COc1ccc(Cn2nc(-c3ccccn3)cc2C(F)(F)F)c(F)c1-c1cccc(Cl)c1.Cl.
What is the InChIKey of 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride?
The InChIKey is BVBSWTIWTAIXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O.ClH/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;1H.
What are the key properties of 2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride?
2-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-5-(trifluoromethyl)pyrazol-3-yl]pyridine;hydrochloride has a molecular weight of 498.31 g/mol, XLogP of 6.90, 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;hydrochloride is sourced from PubChem (CID 87578014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).