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

C23H17Cl2F4N3O — CID 87575926

IUPAC3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride
SMILESCOc1ccc(Cn2nc(C(F)(F)F)cc2-c2cccnc2)c(F)c1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C23H16ClF4N3O.ClH/c1-32-19-8-7-16(22(25)21(19)14-4-2-6-17(24)10-14)13-31-18(15-5-3-9-29-12-15)11-20(30-31)23(26,27)28;/h2-12H,13H2,1H3;1H
InChIKeyNZXARKVFWWOMND-UHFFFAOYSA-N
MW498.31 g/mol
LogP6.90
Rot. Bonds5

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

3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride (PubChem CID 87575926) has the molecular formula C23H17Cl2F4N3O and a molecular weight of 498.31 g/mol. Its IUPAC name is 3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride.

Molecular Properties

Compound Name3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride
PubChem CID87575926
Molecular FormulaC23H17Cl2F4N3O
Molecular Weight498.31 g/mol
Exact Mass497.07
IUPAC Name3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride
SMILESCOc1ccc(Cn2nc(C(F)(F)F)cc2-c2cccnc2)c(F)c1-c1cccc(Cl)c1.Cl
InChIInChI=1S/C23H16ClF4N3O.ClH/c1-32-19-8-7-16(22(25)21(19)14-4-2-6-17(24)10-14)13-31-18(15-5-3-9-29-12-15)11-20(30-31)23(26,27)28;/h2-12H,13H2,1H3;1H
InChIKeyNZXARKVFWWOMND-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 3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride?
The IUPAC name of 3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride (CID 87575926) is 3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride.
What is the SMILES notation for 3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride?
The canonical SMILES for 3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride is COc1ccc(Cn2nc(C(F)(F)F)cc2-c2cccnc2)c(F)c1-c1cccc(Cl)c1.Cl.
What is the InChIKey of 3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride?
The InChIKey is NZXARKVFWWOMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O.ClH/c1-32-19-8-7-16(22(25)21(19)14-4-2-6-17(24)10-14)13-31-18(15-5-3-9-29-12-15)11-20(30-31)23(26,27)28;/h2-12H,13H2,1H3;1H.
What are the key properties of 3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride?
3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-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 3-[1-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazol-5-yl]pyridine;hydrochloride is sourced from PubChem (CID 87575926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).