2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C24H26ClN3O3 — CID 55923578

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)Cn1nc(C)c(Cl)c1C)CC2
InChIInChI=1S/C24H26ClN3O3/c1-15-23(25)16(2)28(26-15)14-22(29)27-11-10-18-12-20(30-3)21(31-4)13-19(18)24(27)17-8-6-5-7-9-17/h5-9,12-13,24H,10-11,14H2,1-4H3
InChIKeyQYCZDKVBMAWNOI-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.34
Rot. Bonds5

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 55923578) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID55923578
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)Cn1nc(C)c(Cl)c1C)CC2
InChIInChI=1S/C24H26ClN3O3/c1-15-23(25)16(2)28(26-15)14-22(29)27-11-10-18-12-20(30-3)21(31-4)13-19(18)24(27)17-8-6-5-7-9-17/h5-9,12-13,24H,10-11,14H2,1-4H3
InChIKeyQYCZDKVBMAWNOI-UHFFFAOYSA-N
XLogP4.34
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 55923578) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)Cn1nc(C)c(Cl)c1C)CC2.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is QYCZDKVBMAWNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-15-23(25)16(2)28(26-15)14-22(29)27-11-10-18-12-20(30-3)21(31-4)13-19(18)24(27)17-8-6-5-7-9-17/h5-9,12-13,24H,10-11,14H2,1-4H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 439.94 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 55923578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).