3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide

C30H29N5O4S — CID 19112075

About 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 19112075) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide
• PubChem CID: 19112075
• Molecular Formula: C30H29N5O4S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.19
• IUPAC Name: 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide
• SMILES: C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(CC)CC)c2)C1=O
• InChI: InChI=1S/C30H29N5O4S/c1-5-16-34-29(36)26(21(4)27(19-31)30(34)37)18-23-20-35(24-13-9-8-10-14-24)32-28(23)22-12-11-15-25(17-22)40(38,39)33(6-2)7-3/h5,8-15,17-18,20H,1,6-7,16H2,2-4H3/b26-18+
• InChIKey: VSMBPHDWACSODC-NLRVBDNBSA-N
• XLogP: 4.35
• TPSA: 116.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide?

The IUPAC name of 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 19112075) is 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide.

What is the SMILES notation for 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide?

The canonical SMILES for 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide is C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(CC)CC)c2)C1=O.

What is the InChIKey of 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide?

The InChIKey is VSMBPHDWACSODC-NLRVBDNBSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-5-16-34-29(36)26(21(4)27(19-31)30(34)37)18-23-20-35(24-13-9-8-10-14-24)32-28(23)22-12-11-15-25(17-22)40(38,39)33(6-2)7-3/h5,8-15,17-18,20H,1,6-7,16H2,2-4H3/b26-18+.

What are the key properties of 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide?

3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 555.66 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 19112075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).