7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline

C20H13ClF3N3O — CID 11582170

IUPAC7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline
SMILESCOc1ccc(-c2cc(C(F)(F)F)n(-c3ccnc4cc(Cl)ccc34)n2)cc1
InChIInChI=1S/C20H13ClF3N3O/c1-28-14-5-2-12(3-6-14)16-11-19(20(22,23)24)27(26-16)18-8-9-25-17-10-13(21)4-7-15(17)18/h2-11H,1H3
InChIKeyVLLZOVSTLXFOML-UHFFFAOYSA-N
MW403.79 g/mol
LogP5.77
Rot. Bonds3

About 7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline

7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline (PubChem CID 11582170) has the molecular formula C20H13ClF3N3O and a molecular weight of 403.79 g/mol. Its IUPAC name is 7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline.

Molecular Properties

Compound Name7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline
PubChem CID11582170
Molecular FormulaC20H13ClF3N3O
Molecular Weight403.79 g/mol
Exact Mass403.07
IUPAC Name7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline
SMILESCOc1ccc(-c2cc(C(F)(F)F)n(-c3ccnc4cc(Cl)ccc34)n2)cc1
InChIInChI=1S/C20H13ClF3N3O/c1-28-14-5-2-12(3-6-14)16-11-19(20(22,23)24)27(26-16)18-8-9-25-17-10-13(21)4-7-15(17)18/h2-11H,1H3
InChIKeyVLLZOVSTLXFOML-UHFFFAOYSA-N
XLogP5.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline?
The IUPAC name of 7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline (CID 11582170) is 7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline.
What is the SMILES notation for 7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline?
The canonical SMILES for 7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline is COc1ccc(-c2cc(C(F)(F)F)n(-c3ccnc4cc(Cl)ccc34)n2)cc1.
What is the InChIKey of 7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline?
The InChIKey is VLLZOVSTLXFOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O/c1-28-14-5-2-12(3-6-14)16-11-19(20(22,23)24)27(26-16)18-8-9-25-17-10-13(21)4-7-15(17)18/h2-11H,1H3.
What are the key properties of 7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline?
7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline has a molecular weight of 403.79 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline is sourced from PubChem (CID 11582170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).