3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide

C24H25N5O4S — CID 66859270

About 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide

3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide (PubChem CID 66859270) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide
• PubChem CID: 66859270
• Molecular Formula: C24H25N5O4S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide
• SMILES: COc1cc(C)ccc1S(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1cc(C)c2cccnc21
• InChI: InChI=1S/C24H25N5O4S/c1-15-8-10-21(20(13-15)33-5)34(31,32)27-22(30)11-9-19-17(3)26-28(4)24(19)29-14-16(2)18-7-6-12-25-23(18)29/h6-14H,1-5H3,(H,27,30)
• InChIKey: DBXNELPIAQJVHX-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?

The IUPAC name of 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide (CID 66859270) is 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide.

What is the SMILES notation for 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?

The canonical SMILES for 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide is COc1cc(C)ccc1S(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1cc(C)c2cccnc21.

What is the InChIKey of 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?

The InChIKey is DBXNELPIAQJVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-15-8-10-21(20(13-15)33-5)34(31,32)27-22(30)11-9-19-17(3)26-28(4)24(19)29-14-16(2)18-7-6-12-25-23(18)29/h6-14H,1-5H3,(H,27,30).

What are the key properties of 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?

3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide has a molecular weight of 479.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 66859270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).