3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one

C33H31ClN6O4S — CID 118959507

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one (PubChem CID 118959507) has the molecular formula C33H31ClN6O4S and a molecular weight of 643.17 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one
• PubChem CID: 118959507
• Molecular Formula: C33H31ClN6O4S
• Molecular Weight: 643.17 g/mol
• Exact Mass: 642.18
• IUPAC Name: 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one
• SMILES: COCC(C)(C)C(=O)n1nc(-c2cc(C#Cc3ccccc3)cn(Cc3ccnnc3)c2=O)c(OC)c1NCc1ccc(Cl)s1
• InChI: InChI=1S/C33H31ClN6O4S/c1-33(2,21-43-3)32(42)40-30(35-18-25-12-13-27(34)45-25)29(44-4)28(38-40)26-16-23(11-10-22-8-6-5-7-9-22)19-39(31(26)41)20-24-14-15-36-37-17-24/h5-9,12-17,19,35H,18,20-21H2,1-4H3
• InChIKey: JHVXBLIBWZYPHQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 113.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.17
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one?

The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one (CID 118959507) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one.

What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one?

The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one is COCC(C)(C)C(=O)n1nc(-c2cc(C#Cc3ccccc3)cn(Cc3ccnnc3)c2=O)c(OC)c1NCc1ccc(Cl)s1.

What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one?

The InChIKey is JHVXBLIBWZYPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O4S/c1-33(2,21-43-3)32(42)40-30(35-18-25-12-13-27(34)45-25)29(44-4)28(38-40)26-16-23(11-10-22-8-6-5-7-9-22)19-39(31(26)41)20-24-14-15-36-37-17-24/h5-9,12-17,19,35H,18,20-21H2,1-4H3.

What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one?

3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one has a molecular weight of 643.17 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-4-methoxy-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]-5-(2-phenylethynyl)-1-(pyridazin-4-ylmethyl)pyridin-2-one is sourced from PubChem (CID 118959507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).