1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one

C28H22Cl2N4O3S — CID 133081112

IUPAC1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one
SMILESCOc1ccccc1C(=O)n1nc(-c2cccn(Cc3ccc(Cl)cc3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C28H22Cl2N4O3S/c1-37-24-7-3-2-5-22(24)28(36)34-26(31-16-20-12-13-25(30)38-20)15-23(32-34)21-6-4-14-33(27(21)35)17-18-8-10-19(29)11-9-18/h2-15,31H,16-17H2,1H3
InChIKeyLLSCSRJATHJJMA-UHFFFAOYSA-N
MW565.48 g/mol
LogP6.44
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one

1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one (PubChem CID 133081112) has the molecular formula C28H22Cl2N4O3S and a molecular weight of 565.48 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one
PubChem CID133081112
Molecular FormulaC28H22Cl2N4O3S
Molecular Weight565.48 g/mol
Exact Mass564.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one
SMILESCOc1ccccc1C(=O)n1nc(-c2cccn(Cc3ccc(Cl)cc3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C28H22Cl2N4O3S/c1-37-24-7-3-2-5-22(24)28(36)34-26(31-16-20-12-13-25(30)38-20)15-23(32-34)21-6-4-14-33(27(21)35)17-18-8-10-19(29)11-9-18/h2-15,31H,16-17H2,1H3
InChIKeyLLSCSRJATHJJMA-UHFFFAOYSA-N
XLogP6.44
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US9687479, 278 1-[(2-methoxyphenyl)carbonyl]-3-(pyridin-2-yl)-N-(thiophen-2-ylmethyl)-1H-pyrazol-5-amine
CID 133081351
[5-[(5-Chlorothiophen-2-yl)methylamino]-4-fluoro-3-piperidin-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 86273394
[5-[(5-Chlorothiophen-2-yl)methylamino]-4-fluoro-3-(oxan-4-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 86273872
US9687479, 284 N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-methoxyphenyl)carbonyl]-3-(oxan-4-yl)-1H-pyrazol-5-amine
CID 133081355
US9687479, 286 N-[(5-chlorothiophen-2-yl)methyl]-1-[(2-phenoxyphenyl)carbonyl]-3-(pyridin-2-yl)-1H-pyrazol-5-amine
CID 133081356
US9687479, 262 tert-butyl 2-[3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetate
CID 124166065
US9687479, 57 2-[3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetonitrile
CID 124166073
US9687479, 258 ethyl 2-[3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-2-oxo-1,2-dihydropyridin-1-yl]acetate
CID 124166078
US9687479, 28 1-[(2-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081104
US9687479, 29 1-[(2-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081105
US9687479, 32 1-[(3-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(2-methoxyphenyl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081108
US9687479, 33 1-[(3-chlorophenyl)methyl]-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-3-yl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081109

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one (CID 133081112) is 1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one is COc1ccccc1C(=O)n1nc(-c2cccn(Cc3ccc(Cl)cc3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
The InChIKey is LLSCSRJATHJJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O3S/c1-37-24-7-3-2-5-22(24)28(36)34-26(31-16-20-12-13-25(30)38-20)15-23(32-34)21-6-4-14-33(27(21)35)17-18-8-10-19(29)11-9-18/h2-15,31H,16-17H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one has a molecular weight of 565.48 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one is sourced from PubChem (CID 133081112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).