(5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C33H29N5O3 — CID 19111391

About (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

(5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19111391) has the molecular formula C33H29N5O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 19111391
• Molecular Formula: C33H29N5O3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.23
• IUPAC Name: (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2cccnc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)c(C)c1
• InChI: InChI=1S/C33H29N5O3/c1-21(2)41-30-13-12-25(15-22(30)3)31-26(20-38(36-31)27-10-6-5-7-11-27)16-28-23(4)29(17-34)33(40)37(32(28)39)19-24-9-8-14-35-18-24/h5-16,18,20-21H,19H2,1-4H3/b28-16+
• InChIKey: IDUBWDJRSCPCGE-LQKURTRISA-N
• XLogP: 5.82
• TPSA: 101.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	5.82
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)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 19111391) is (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The canonical SMILES for (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2cccnc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)c(C)c1.

What is the InChIKey of (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The InChIKey is IDUBWDJRSCPCGE-LQKURTRISA-N. The full InChI is InChI=1S/C33H29N5O3/c1-21(2)41-30-13-12-25(15-22(30)3)31-26(20-38(36-31)27-10-6-5-7-11-27)16-28-23(4)29(17-34)33(40)37(32(28)39)19-24-9-8-14-35-18-24/h5-16,18,20-21H,19H2,1-4H3/b28-16+.

What are the key properties of (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

(5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 543.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-4-methyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).