2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide

C29H33N5O5S — CID 4701016

About 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide

2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 4701016) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
• PubChem CID: 4701016
• Molecular Formula: C29H33N5O5S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.22
• IUPAC Name: 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
• SMILES: COCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1
• InChI: InChI=1S/C29H33N5O5S/c1-21-18-33(19-22(2)39-21)40(36,37)27-12-7-9-23(16-27)28-25(20-34(32-28)26-10-5-4-6-11-26)15-24(17-30)29(35)31-13-8-14-38-3/h4-7,9-12,15-16,20-22H,8,13-14,18-19H2,1-3H3,(H,31,35)
• InChIKey: LSTSXJJVAABXLU-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 126.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide (CID 4701016) is 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1.

What is the InChIKey of 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide?

The InChIKey is LSTSXJJVAABXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-21-18-33(19-22(2)39-21)40(36,37)27-12-7-9-23(16-27)28-25(20-34(32-28)26-10-5-4-6-11-26)15-24(17-30)29(35)31-13-8-14-38-3/h4-7,9-12,15-16,20-22H,8,13-14,18-19H2,1-3H3,(H,31,35).

What are the key properties of 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide?

2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 563.68 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 4701016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).