(5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile

C33H33N5O4S — CID 19112156

About (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile

(5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 19112156) has the molecular formula C33H33N5O4S and a molecular weight of 595.73 g/mol. Its IUPAC name is (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• PubChem CID: 19112156
• Molecular Formula: C33H33N5O4S
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.23
• IUPAC Name: (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C2CCCC2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C33H33N5O4S/c1-23-29(32(39)38(27-12-6-7-13-27)33(40)30(23)21-34)20-25-22-37(26-10-4-2-5-11-26)35-31(25)24-14-16-28(17-15-24)43(41,42)36-18-8-3-9-19-36/h2,4-5,10-11,14-17,20,22,27H,3,6-9,12-13,18-19H2,1H3/b29-20+
• InChIKey: HWHFYZGBMNSFEH-ZTKZIYFRSA-N
• XLogP: 5.25
• TPSA: 116.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	5.25
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The IUPAC name of (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (CID 19112156) is (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C2CCCC2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1.

What is the InChIKey of (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The InChIKey is HWHFYZGBMNSFEH-ZTKZIYFRSA-N. The full InChI is InChI=1S/C33H33N5O4S/c1-23-29(32(39)38(27-12-6-7-13-27)33(40)30(23)21-34)20-25-22-37(26-10-4-2-5-11-26)35-31(25)24-14-16-28(17-15-24)43(41,42)36-18-8-3-9-19-36/h2,4-5,10-11,14-17,20,22,27H,3,6-9,12-13,18-19H2,1H3/b29-20+.

What are the key properties of (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

(5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 595.73 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-cyclopentyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 19112156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).