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

C34H30N4O3 — CID 19110421

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

(5E)-1-butan-2-yl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 19110421) has the molecular formula C34H30N4O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is (5E)-1-butan-2-yl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-butan-2-yl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• PubChem CID: 19110421
• Molecular Formula: C34H30N4O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.23
• IUPAC Name: (5E)-1-butan-2-yl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
• SMILES: CCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)C1=O
• InChI: InChI=1S/C34H30N4O3/c1-4-23(2)38-33(39)30(24(3)31(20-35)34(38)40)19-27-21-37(28-13-9-6-10-14-28)36-32(27)26-15-17-29(18-16-26)41-22-25-11-7-5-8-12-25/h5-19,21,23H,4,22H2,1-3H3/b30-19+
• InChIKey: PEEIQFSLLXEYFL-NDZAJKAJSA-N
• XLogP: 6.51
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-butan-2-yl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile?

The IUPAC name of (5E)-1-butan-2-yl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile (CID 19110421) is (5E)-1-butan-2-yl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-butan-2-yl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is CCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)C1=O.

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

The InChIKey is PEEIQFSLLXEYFL-NDZAJKAJSA-N. The full InChI is InChI=1S/C34H30N4O3/c1-4-23(2)38-33(39)30(24(3)31(20-35)34(38)40)19-27-21-37(28-13-9-6-10-14-28)36-32(27)26-15-17-29(18-16-26)41-22-25-11-7-5-8-12-25/h5-19,21,23H,4,22H2,1-3H3/b30-19+.

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

(5E)-1-butan-2-yl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 542.64 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-butan-2-yl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 19110421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).