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

C29H31N5O5S2 — CID 4700783

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

2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 4700783) has the molecular formula C29H31N5O5S2 and a molecular weight of 593.73 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 4700783
• Molecular Formula: C29H31N5O5S2
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.18
• IUPAC Name: 2-cyano-N-(1,1-dioxothiolan-3-yl)-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)NC3CCS(=O)(=O)C3)c2)CC1
• InChI: InChI=1S/C29H31N5O5S2/c1-21-10-13-33(14-11-21)41(38,39)27-9-5-6-22(17-27)28-24(19-34(32-28)26-7-3-2-4-8-26)16-23(18-30)29(35)31-25-12-15-40(36,37)20-25/h2-9,16-17,19,21,25H,10-15,20H2,1H3,(H,31,35)
• InChIKey: RCRDRAGSQFCHIH-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 142.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(1,1-dioxothiolan-3-yl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (CID 4700783) is 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(1,1-dioxothiolan-3-yl)-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)NC3CCS(=O)(=O)C3)c2)CC1.

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

The InChIKey is RCRDRAGSQFCHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5S2/c1-21-10-13-33(14-11-21)41(38,39)27-9-5-6-22(17-27)28-24(19-34(32-28)26-7-3-2-4-8-26)16-23(18-30)29(35)31-25-12-15-40(36,37)20-25/h2-9,16-17,19,21,25H,10-15,20H2,1H3,(H,31,35).

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

2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 593.73 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4700783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).