2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide

C25H23ClN4O5S — CID 11678117

IUPAC2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide
SMILESCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(N)=O)n1
InChIInChI=1S/C25H23ClN4O5S/c1-3-20(31)24-23(15-7-5-4-6-8-15)19-11-16(26)9-10-18(19)25(33)29(24)13-17-12-22(36(2,34)35)30(28-17)14-21(27)32/h4-12H,3,13-14H2,1-2H3,(H2,27,32)
InChIKeyYKZDEDYDPGYMCN-UHFFFAOYSA-N
MW527.00 g/mol
LogP3.05
Rot. Bonds8

About 2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide

2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide (PubChem CID 11678117) has the molecular formula C25H23ClN4O5S and a molecular weight of 527.00 g/mol. Its IUPAC name is 2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide
PubChem CID11678117
Molecular FormulaC25H23ClN4O5S
Molecular Weight527.00 g/mol
Exact Mass526.11
IUPAC Name2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide
SMILESCCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(N)=O)n1
InChIInChI=1S/C25H23ClN4O5S/c1-3-20(31)24-23(15-7-5-4-6-8-15)19-11-16(26)9-10-18(19)25(33)29(24)13-17-12-22(36(2,34)35)30(28-17)14-21(27)32/h4-12H,3,13-14H2,1-2H3,(H2,27,32)
InChIKeyYKZDEDYDPGYMCN-UHFFFAOYSA-N
XLogP3.05
TPSA134.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1H-Pyrazole-5-carboxamide, 3-[[6-chloro-1-oxo-3-(1-oxopropyl)-4-phenyl-2(1H)-isoquinolinyl]methyl]-N-cyclopropyl-1-methyl-
CID 11213972
6-Chloro-2-[[5-methylsulfonyl-1-(2-oxopropyl)pyrazol-3-yl]methyl]-4-phenyl-3-propanoylisoquinolin-1-one
CID 44451535
6-Chloro-2-((1-(2,2-difluoroethyl)-5-(methylsulfonyl)-1H-pyrazol-3-yl)methyl)-4-phenyl-3-propionylisoquinolin-1(2H)-one
CID 44451560
6-Chloro-2-[[1-(3-hydroxy-3-methylbutyl)-5-methylsulfonylpyrazol-3-yl]methyl]-4-phenyl-3-propanoylisoquinolin-1-one
CID 44451561
3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N,N,1-trimethylpyrazole-5-carboxamide
CID 44451588
3-[(6-Chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-ethylpyrazole-5-carboxamide
CID 44451589
3-[(6-Chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-methylpyrazole-5-carboxamide
CID 44451616
3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-N,1-dimethylpyrazole-5-carboxamide
CID 44451612
3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-1-(2,2-difluoroethyl)-N-(3-hydroxy-2,2-dimethylpropyl)pyrazole-5-sulfonamide
CID 11556333
2-[3-[[6-Chloro-4-(4-fluorophenyl)-1-oxo-3-propanoylisoquinolin-2-yl]methyl]-5-methylsulfonylpyrazol-1-yl]acetamide
CID 140045274
6-Chloro-2-[[5-methylsulfanyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-4-phenyl-3-propanoylisoquinolin-1-one
CID 140045275
6-Chloro-2-[[5-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-4-phenyl-3-propanoylisoquinolin-1-one
CID 140045304

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide?
The IUPAC name of 2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide (CID 11678117) is 2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide?
The canonical SMILES for 2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide is CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(N)=O)n1.
What is the InChIKey of 2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide?
The InChIKey is YKZDEDYDPGYMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O5S/c1-3-20(31)24-23(15-7-5-4-6-8-15)19-11-16(26)9-10-18(19)25(33)29(24)13-17-12-22(36(2,34)35)30(28-17)14-21(27)32/h4-12H,3,13-14H2,1-2H3,(H2,27,32).
What are the key properties of 2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide?
2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide has a molecular weight of 527.00 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-chloro-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]-5-methylsulfonylpyrazol-1-yl]acetamide is sourced from PubChem (CID 11678117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).