3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one

C23H21N3O — CID 144824978

IUPAC3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(/C=C/c3ccn(C)n3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21N3O/c1-3-20-16-18-9-7-8-17(12-13-19-14-15-25(2)24-19)22(18)23(27)26(20)21-10-5-4-6-11-21/h4-16H,3H2,1-2H3/b13-12+
InChIKeyWBQCRLFSXMADPU-OUKQBFOZSA-N
MW355.44 g/mol
LogP4.46
Rot. Bonds4

About 3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one

3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one (PubChem CID 144824978) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one
PubChem CID144824978
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(/C=C/c3ccn(C)n3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21N3O/c1-3-20-16-18-9-7-8-17(12-13-19-14-15-25(2)24-19)22(18)23(27)26(20)21-10-5-4-6-11-21/h4-16H,3H2,1-2H3/b13-12+
InChIKeyWBQCRLFSXMADPU-OUKQBFOZSA-N
XLogP4.46
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-3-phenylquinazolin-4-one
CID 144824650
2-amino-N-[(1S)-1-[8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003835
2-amino-7-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123524663
8-(3-chlorophenyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 71291771
3-ethyl-N-methyl-1-oxo-2-phenylisoquinoline-8-carboxamide
CID 144514885
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
8-[3-(aminomethyl)phenyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 144514912
2-methyl-N-[1-[5-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032225
8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 144824598
3-ethyl-2-phenyl-8-(2-pyridin-2-ylethynyl)isoquinolin-1-one
CID 144824555
3-ethyl-8-[2-(2-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824494
2-aminopyrazolo[1,5-a]pyridine-3-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415656

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one (CID 144824978) is 3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one is CCc1cc2cccc(/C=C/c3ccn(C)n3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one?
The InChIKey is WBQCRLFSXMADPU-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H21N3O/c1-3-20-16-18-9-7-8-17(12-13-19-14-15-25(2)24-19)22(18)23(27)26(20)21-10-5-4-6-11-21/h4-16H,3H2,1-2H3/b13-12+.
What are the key properties of 3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one?
3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one has a molecular weight of 355.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[(E)-2-(1-methylpyrazol-3-yl)ethenyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).