N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C29H24N6O4 — CID 67238420

About N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 67238420) has the molecular formula C29H24N6O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
• PubChem CID: 67238420
• Molecular Formula: C29H24N6O4
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.19
• IUPAC Name: N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
• SMILES: O=C(CC(NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1)c1ccccc1)C(=O)NCc1ncco1
• InChI: InChI=1S/C29H24N6O4/c36-25(29(38)32-19-26-30-15-17-39-26)18-24(21-10-5-2-6-11-21)33-28(37)22-12-7-14-31-27(22)35-16-13-23(34-35)20-8-3-1-4-9-20/h1-17,24H,18-19H2,(H,32,38)(H,33,37)
• InChIKey: FCQPBDRUNQQHCB-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 132.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 67238420) is N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is O=C(CC(NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1)c1ccccc1)C(=O)NCc1ncco1.

What is the InChIKey of N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The InChIKey is FCQPBDRUNQQHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O4/c36-25(29(38)32-19-26-30-15-17-39-26)18-24(21-10-5-2-6-11-21)33-28(37)22-12-7-14-31-27(22)35-16-13-23(34-35)20-8-3-1-4-9-20/h1-17,24H,18-19H2,(H,32,38)(H,33,37).

What are the key properties of N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 520.55 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 67238420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).