2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C23H24ClN3O3 — CID 71701257

IUPAC2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cc1c(-c3ccc(Cl)cc3)n[nH]c1C)CC2
InChIInChI=1S/C23H24ClN3O3/c1-14-19(23(26-25-14)15-4-6-18(24)7-5-15)12-22(28)27-9-8-16-10-20(29-2)21(30-3)11-17(16)13-27/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,25,26)
InChIKeyGRYMFRIEEXLTQZ-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.18
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 71701257) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID71701257
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cc1c(-c3ccc(Cl)cc3)n[nH]c1C)CC2
InChIInChI=1S/C23H24ClN3O3/c1-14-19(23(26-25-14)15-4-6-18(24)7-5-15)12-22(28)27-9-8-16-10-20(29-2)21(30-3)11-17(16)13-27/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,25,26)
InChIKeyGRYMFRIEEXLTQZ-UHFFFAOYSA-N
XLogP4.18
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
CID 71707061
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 113211983
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 146088530
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212148
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
CID 71708672
2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 71710171
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone
CID 112767911
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 46472618

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 71701257) is 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)Cc1c(-c3ccc(Cl)cc3)n[nH]c1C)CC2.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is GRYMFRIEEXLTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-14-19(23(26-25-14)15-4-6-18(24)7-5-15)12-22(28)27-9-8-16-10-20(29-2)21(30-3)11-17(16)13-27/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,25,26).
What are the key properties of 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 425.92 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 71701257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).