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

C31H33N7O3S — CID 4700802

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

2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 4700802) has the molecular formula C31H33N7O3S and a molecular weight of 583.72 g/mol. Its IUPAC name is 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 4700802
• Molecular Formula: C31H33N7O3S
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.24
• IUPAC Name: 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)NCCCn3ccnc3)c2)CC1
• InChI: InChI=1S/C31H33N7O3S/c1-24-11-16-37(17-12-24)42(40,41)29-10-5-7-25(20-29)30-27(22-38(35-30)28-8-3-2-4-9-28)19-26(21-32)31(39)34-13-6-15-36-18-14-33-23-36/h2-5,7-10,14,18-20,22-24H,6,11-13,15-17H2,1H3,(H,34,39)
• InChIKey: XLYOVEUAHUSZMN-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 125.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	4.27
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-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (CID 4700802) is 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)NCCCn3ccnc3)c2)CC1.

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

The InChIKey is XLYOVEUAHUSZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3S/c1-24-11-16-37(17-12-24)42(40,41)29-10-5-7-25(20-29)30-27(22-38(35-30)28-8-3-2-4-9-28)19-26(21-32)31(39)34-13-6-15-36-18-14-33-23-36/h2-5,7-10,14,18-20,22-24H,6,11-13,15-17H2,1H3,(H,34,39).

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

2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 583.72 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4700802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).