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

C25H24Cl2N4O2S — CID 133081107

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

1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one (PubChem CID 133081107) has the molecular formula C25H24Cl2N4O2S and a molecular weight of 515.47 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one
• PubChem CID: 133081107
• Molecular Formula: C25H24Cl2N4O2S
• Molecular Weight: 515.47 g/mol
• Exact Mass: 514.10
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one
• SMILES: CC(C)(C)C(=O)n1nc(-c2cccn(Cc3cccc(Cl)c3)c2=O)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C25H24Cl2N4O2S/c1-25(2,3)24(33)31-22(28-14-18-9-10-21(27)34-18)13-20(29-31)19-8-5-11-30(23(19)32)15-16-6-4-7-17(26)12-16/h4-13,28H,14-15H2,1-3H3
• InChIKey: ACKCYRHJQSLGCQ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one (CID 133081107) is 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one.

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

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one is CC(C)(C)C(=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-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one?

The InChIKey is ACKCYRHJQSLGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2S/c1-25(2,3)24(33)31-22(28-14-18-9-10-21(27)34-18)13-20(29-31)19-8-5-11-30(23(19)32)15-16-6-4-7-17(26)12-16/h4-13,28H,14-15H2,1-3H3.

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

1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one has a molecular weight of 515.47 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]pyridin-2-one is sourced from PubChem (CID 133081107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).