2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C30H33N5O5S2 — CID 4701091

About 2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 4701091) has the molecular formula C30H33N5O5S2 and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
• PubChem CID: 4701091
• Molecular Formula: C30H33N5O5S2
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.19
• IUPAC Name: 2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
• SMILES: CC1CC(C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)NC3CCS(=O)(=O)C3)c2)C1
• InChI: InChI=1S/C30H33N5O5S2/c1-21-13-22(2)18-34(17-21)42(39,40)28-10-6-7-23(15-28)29-25(19-35(33-29)27-8-4-3-5-9-27)14-24(16-31)30(36)32-26-11-12-41(37,38)20-26/h3-10,14-15,19,21-22,26H,11-13,17-18,20H2,1-2H3,(H,32,36)
• InChIKey: JCZCLOGTNJZXAR-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 142.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	3.42
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-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 4701091) is 2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is CC1CC(C)CN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)NC3CCS(=O)(=O)C3)c2)C1.

What is the InChIKey of 2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?

The InChIKey is JCZCLOGTNJZXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5S2/c1-21-13-22(2)18-34(17-21)42(39,40)28-10-6-7-23(15-28)29-25(19-35(33-29)27-8-4-3-5-9-27)14-24(16-31)30(36)32-26-11-12-41(37,38)20-26/h3-10,14-15,19,21-22,26H,11-13,17-18,20H2,1-2H3,(H,32,36).

What are the key properties of 2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?

2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 607.76 g/mol, XLogP of 3.42, 7 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-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 4701091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).