7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline

C21H17ClF3N3O2 — CID 57458208

IUPAC7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OCc1cc(C(F)(F)F)nn1-c1ccccc1Cl)C=NCC2
InChIInChI=1S/C21H17ClF3N3O2/c1-29-18-8-13-6-7-26-11-14(13)9-19(18)30-12-15-10-20(21(23,24)25)27-28(15)17-5-3-2-4-16(17)22/h2-5,8-11H,6-7,12H2,1H3
InChIKeyKXOGYVZDDHZUFB-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.11
Rot. Bonds5

About 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline

7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline (PubChem CID 57458208) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline
PubChem CID57458208
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OCc1cc(C(F)(F)F)nn1-c1ccccc1Cl)C=NCC2
InChIInChI=1S/C21H17ClF3N3O2/c1-29-18-8-13-6-7-26-11-14(13)9-19(18)30-12-15-10-20(21(23,24)25)27-28(15)17-5-3-2-4-16(17)22/h2-5,8-11H,6-7,12H2,1H3
InChIKeyKXOGYVZDDHZUFB-UHFFFAOYSA-N
XLogP5.11
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-Ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)-1h-pyrazole
CID 11609311
1-(2-Chlorophenyl)-5-[(3-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 57458202
1-(2-Chlorophenyl)-5-[(4-phenylmethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 57458203
7-({[1-(2-Chlorophenyl)-3-(trifluoromethyl)-1h-pyrazol-5-yl]methyl}oxy)isoquinoline
CID 57458215
5-[[4-(1,3-Benzodioxol-5-yl)phenoxy]methyl]-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 57458224
5-(Biphenyl-4-yloxymethyl)-1-(2-chlorophenyl)-3-trifluoromethyl-1h-pyrazole
CID 57458241
2-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 57458283
5-[[4-(1,3-Benzodioxol-5-yl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
CID 57458717
1-(2,6-Dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 57458718
3-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-2-methoxypyridine
CID 57458720
1-(2,6-Dichlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 57458729
1-(2,6-Dichlorophenyl)-5-[[4-(4-phenoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59239994

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline?
The IUPAC name of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline (CID 57458208) is 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline is COc1cc2c(cc1OCc1cc(C(F)(F)F)nn1-c1ccccc1Cl)C=NCC2.
What is the InChIKey of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline?
The InChIKey is KXOGYVZDDHZUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-29-18-8-13-6-7-26-11-14(13)9-19(18)30-12-15-10-20(21(23,24)25)27-28(15)17-5-3-2-4-16(17)22/h2-5,8-11H,6-7,12H2,1H3.
What are the key properties of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline?
7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline has a molecular weight of 435.83 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-6-methoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 57458208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).