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

C34H31N5O3 — CID 19111366

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

(5E)-4-methyl-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19111366) has the molecular formula C34H31N5O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is (5E)-4-methyl-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-4-methyl-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 19111366
• Molecular Formula: C34H31N5O3
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.24
• IUPAC Name: (5E)-4-methyl-5-[[3-[4-(3-methylbutoxy)phenyl]-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(OCCC(C)C)cc1
• InChI: InChI=1S/C34H31N5O3/c1-23(2)15-17-42-29-13-11-26(12-14-29)32-27(22-39(37-32)28-9-5-4-6-10-28)18-30-24(3)31(19-35)34(41)38(33(30)40)21-25-8-7-16-36-20-25/h4-14,16,18,20,22-23H,15,17,21H2,1-3H3/b30-18+
• InChIKey: SXNSINDFYWDZJW-UXHLAJHPSA-N
• XLogP: 6.15
• TPSA: 101.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	6.15
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-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-4-methyl-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 19111366) is (5E)-4-methyl-5-[[3-[4-(3-methylbutoxy)phenyl]-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-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The canonical SMILES for (5E)-4-methyl-5-[[3-[4-(3-methylbutoxy)phenyl]-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(OCCC(C)C)cc1.

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

The InChIKey is SXNSINDFYWDZJW-UXHLAJHPSA-N. The full InChI is InChI=1S/C34H31N5O3/c1-23(2)15-17-42-29-13-11-26(12-14-29)32-27(22-39(37-32)28-9-5-4-6-10-28)18-30-24(3)31(19-35)34(41)38(33(30)40)21-25-8-7-16-36-20-25/h4-14,16,18,20,22-23H,15,17,21H2,1-3H3/b30-18+.

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

(5E)-4-methyl-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 557.65 g/mol, XLogP of 6.15, 9 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-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).