7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline

C20H13ClF3N3O — CID 57458215

IUPAC7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline
SMILESFC(F)(F)c1cc(COc2ccc3ccncc3c2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C20H13ClF3N3O/c21-17-3-1-2-4-18(17)27-15(10-19(26-27)20(22,23)24)12-28-16-6-5-13-7-8-25-11-14(13)9-16/h1-11H,12H2
InChIKeyNAJJHUAEISIUHD-UHFFFAOYSA-N
MW403.79 g/mol
LogP5.67
Rot. Bonds4

About 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline

7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline (PubChem CID 57458215) has the molecular formula C20H13ClF3N3O and a molecular weight of 403.79 g/mol. Its IUPAC name is 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline.

Molecular Properties

Compound Name7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline
PubChem CID57458215
Molecular FormulaC20H13ClF3N3O
Molecular Weight403.79 g/mol
Exact Mass403.07
IUPAC Name7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline
SMILESFC(F)(F)c1cc(COc2ccc3ccncc3c2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C20H13ClF3N3O/c21-17-3-1-2-4-18(17)27-15(10-19(26-27)20(22,23)24)12-28-16-6-5-13-7-8-25-11-14(13)9-16/h1-11H,12H2
InChIKeyNAJJHUAEISIUHD-UHFFFAOYSA-N
XLogP5.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-{4-[4-Pyridin-4-YL-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-3-YL]-phenoxymethyl}-quinoline
CID 11648276
8-(3,5-dichloro-pyridin-4-ylmethoxy)-2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinoline
CID 44189787
8-((3-chloropyridin-4-yl)methoxy)-2-methyl-4-(1-methyl-1H-pyrazol-5-yl)quinoline
CID 44190672
8-(3,5-Dichloro-pyridin-4-ylmethoxy)-2-methyl-4-pyrazol-1-yl-quinoline
CID 44191225
5-[(1R)-1-[1-(4-chlorophenyl)triazol-4-yl]ethoxy]isoquinoline
CID 118712460
7-Chloro-4-[3-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]quinoline
CID 11582170
4-(3-Chloro-4-pyridinyl)-2-cyclopropyl-7-(difluoromethoxy)indazole
CID 175435813
4-(2-Chloro-4-pyridinyl)-2-cyclopropyl-7-(difluoromethoxy)indazole
CID 175435822
4-((1-(2-Chlorophenyl)-1h-1,2,3-triazol-4-yl) methoxy)-6-fluoro-2-(trifluoromethyl) quinoline
CID 168655169
Pde10-IN-5
CID 11554381
4-Chloro-1-(3,5-dichloro-pyridin-4-ylmethyl)-6-difluoromethoxy-phthalazine
CID 18381624
1-(2-Methylphenyl)-4-chloro-6-beta,beta,beta-trifluoroethoxypyrrolo[3,2-c]quinoline
CID 19369813

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline?
The IUPAC name of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline (CID 57458215) is 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline.
What is the SMILES notation for 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline?
The canonical SMILES for 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline is FC(F)(F)c1cc(COc2ccc3ccncc3c2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline?
The InChIKey is NAJJHUAEISIUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O/c21-17-3-1-2-4-18(17)27-15(10-19(26-27)20(22,23)24)12-28-16-6-5-13-7-8-25-11-14(13)9-16/h1-11H,12H2.
What are the key properties of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline?
7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline has a molecular weight of 403.79 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]isoquinoline is sourced from PubChem (CID 57458215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).