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

C28H22Cl2N4O3S — CID 133081108

IUPAC1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one
SMILESCOc1ccccc1C(=O)n1nc(-c2cccn(Cc3cccc(Cl)c3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C28H22Cl2N4O3S/c1-37-24-10-3-2-8-22(24)28(36)34-26(31-16-20-11-12-25(30)38-20)15-23(32-34)21-9-5-13-33(27(21)35)17-18-6-4-7-19(29)14-18/h2-15,31H,16-17H2,1H3
InChIKeyBTFRTIQGPKVBKM-UHFFFAOYSA-N
MW565.48 g/mol
LogP6.44
Rot. Bonds8

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

1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one (PubChem CID 133081108) has the molecular formula C28H22Cl2N4O3S and a molecular weight of 565.48 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one
PubChem CID133081108
Molecular FormulaC28H22Cl2N4O3S
Molecular Weight565.48 g/mol
Exact Mass564.08
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one
SMILESCOc1ccccc1C(=O)n1nc(-c2cccn(Cc3cccc(Cl)c3)c2=O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C28H22Cl2N4O3S/c1-37-24-10-3-2-8-22(24)28(36)34-26(31-16-20-11-12-25(30)38-20)15-23(32-34)21-9-5-13-33(27(21)35)17-18-6-4-7-19(29)14-18/h2-15,31H,16-17H2,1H3
InChIKeyBTFRTIQGPKVBKM-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one (CID 133081108) is 1-[(3-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-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one is COc1ccccc1C(=O)n1nc(-c2cccn(Cc3cccc(Cl)c3)c2=O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
The InChIKey is BTFRTIQGPKVBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O3S/c1-37-24-10-3-2-8-22(24)28(36)34-26(31-16-20-11-12-25(30)38-20)15-23(32-34)21-9-5-13-33(27(21)35)17-18-6-4-7-19(29)14-18/h2-15,31H,16-17H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one?
1-[(3-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-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyridin-2-one is sourced from PubChem (CID 133081108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).