2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C29H29N7O4S — CID 4700609

About 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 4700609) has the molecular formula C29H29N7O4S and a molecular weight of 571.66 g/mol. Its IUPAC name is 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 4700609
• Molecular Formula: C29H29N7O4S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.20
• IUPAC Name: 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C29H29N7O4S/c30-20-24(29(37)32-10-5-12-34-13-11-31-22-34)18-25-21-36(26-7-2-1-3-8-26)33-28(25)23-6-4-9-27(19-23)41(38,39)35-14-16-40-17-15-35/h1-4,6-9,11,13,18-19,21-22H,5,10,12,14-17H2,(H,32,37)
• InChIKey: YRNRJEGNAHQRAY-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 135.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	2.87
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-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 4700609) is 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCCCn1ccnc1.

What is the InChIKey of 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is YRNRJEGNAHQRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4S/c30-20-24(29(37)32-10-5-12-34-13-11-31-22-34)18-25-21-36(26-7-2-1-3-8-26)33-28(25)23-6-4-9-27(19-23)41(38,39)35-14-16-40-17-15-35/h1-4,6-9,11,13,18-19,21-22H,5,10,12,14-17H2,(H,32,37).

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

2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 571.66 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4700609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).