3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one

C24H25ClN4O4S — CID 133081183

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one (PubChem CID 133081183) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
• PubChem CID: 133081183
• Molecular Formula: C24H25ClN4O4S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.13
• IUPAC Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one
• SMILES: COCC(C)(C)C(=O)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C24H25ClN4O4S/c1-24(2,15-32-3)23(31)29-21(26-13-17-8-9-20(25)34-17)12-19(27-29)18-7-4-10-28(22(18)30)14-16-6-5-11-33-16/h4-12,26H,13-15H2,1-3H3
• InChIKey: GQVVQCIUGAQKNX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?

The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one (CID 133081183) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one.

What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?

The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one is COCC(C)(C)C(=O)n1nc(-c2cccn(Cc3ccco3)c2=O)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?

The InChIKey is GQVVQCIUGAQKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-24(2,15-32-3)23(31)29-21(26-13-17-8-9-20(25)34-17)12-19(27-29)18-7-4-10-28(22(18)30)14-16-6-5-11-33-16/h4-12,26H,13-15H2,1-3H3.

What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one?

3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one has a molecular weight of 501.01 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(furan-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 133081183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).