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

C31H33N7O4S — CID 4701045

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

2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide (PubChem CID 4701045) has the molecular formula C31H33N7O4S and a molecular weight of 599.72 g/mol. Its IUPAC name is 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
• PubChem CID: 4701045
• Molecular Formula: C31H33N7O4S
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.23
• IUPAC Name: 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
• SMILES: CC1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)NCCCn3ccnc3)c2)CC(C)O1
• InChI: InChI=1S/C31H33N7O4S/c1-23-19-37(20-24(2)42-23)43(40,41)29-11-6-8-25(17-29)30-27(21-38(35-30)28-9-4-3-5-10-28)16-26(18-32)31(39)34-12-7-14-36-15-13-33-22-36/h3-6,8-11,13,15-17,21-24H,7,12,14,19-20H2,1-2H3,(H,34,39)
• InChIKey: XURPPIWKVWFAJA-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 135.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-imidazol-1-ylpropyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide (CID 4701045) is 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)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-imidazol-1-ylpropyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide is CC1CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)NCCCn3ccnc3)c2)CC(C)O1.

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

The InChIKey is XURPPIWKVWFAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4S/c1-23-19-37(20-24(2)42-23)43(40,41)29-11-6-8-25(17-29)30-27(21-38(35-30)28-9-4-3-5-10-28)16-26(18-32)31(39)34-12-7-14-36-15-13-33-22-36/h3-6,8-11,13,15-17,21-24H,7,12,14,19-20H2,1-2H3,(H,34,39).

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

2-cyano-3-[3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide has a molecular weight of 599.72 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-imidazol-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 4701045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).