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

C33H37N5O5S — CID 19111282

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

3-[4-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 19111282) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is 3-[4-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)-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-(3-propan-2-yloxypropyl)-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide
• PubChem CID: 19111282
• Molecular Formula: C33H37N5O5S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.25
• IUPAC Name: 3-[4-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)c1
• InChI: InChI=1S/C33H37N5O5S/c1-6-36(7-2)44(41,42)28-16-11-13-25(19-28)31-26(22-38(35-31)27-14-9-8-10-15-27)20-29-24(5)30(21-34)33(40)37(32(29)39)17-12-18-43-23(3)4/h8-11,13-16,19-20,22-23H,6-7,12,17-18H2,1-5H3/b29-20+
• InChIKey: SZSAINGVSPXONN-ZTKZIYFRSA-N
• XLogP: 4.98
• TPSA: 125.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-propan-2-yloxypropyl)-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-(3-propan-2-yloxypropyl)-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 19111282) is 3-[4-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)-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-(3-propan-2-yloxypropyl)-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-(3-propan-2-yloxypropyl)-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)c1.

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

The InChIKey is SZSAINGVSPXONN-ZTKZIYFRSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-6-36(7-2)44(41,42)28-16-11-13-25(19-28)31-26(22-38(35-31)27-14-9-8-10-15-27)20-29-24(5)30(21-34)33(40)37(32(29)39)17-12-18-43-23(3)4/h8-11,13-16,19-20,22-23H,6-7,12,17-18H2,1-5H3/b29-20+.

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

3-[4-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 615.76 g/mol, XLogP of 4.98, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)-3-pyridinylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 19111282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).