3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide

C29H21ClN6O4 — CID 4729286

About 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide

3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 4729286) has the molecular formula C29H21ClN6O4 and a molecular weight of 552.98 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 4729286
• Molecular Formula: C29H21ClN6O4
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.13
• IUPAC Name: 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide
• SMILES: Cc1c(NC(=O)C(C#N)=Cc2c(Oc3ccc(Cl)cc3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C29H21ClN6O4/c1-18-25(29(39)36(34(18)2)21-8-4-3-5-9-21)33-26(37)19(17-31)16-23-27(40-22-13-11-20(30)12-14-22)32-24-10-6-7-15-35(24)28(23)38/h3-16H,1-2H3,(H,33,37)
• InChIKey: RWBWOAOSIRKKPH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide (CID 4729286) is 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide is Cc1c(NC(=O)C(C#N)=Cc2c(Oc3ccc(Cl)cc3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?

The InChIKey is RWBWOAOSIRKKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN6O4/c1-18-25(29(39)36(34(18)2)21-8-4-3-5-9-21)33-26(37)19(17-31)16-23-27(40-22-13-11-20(30)12-14-22)32-24-10-6-7-15-35(24)28(23)38/h3-16H,1-2H3,(H,33,37).

What are the key properties of 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide?

3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 552.98 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 4729286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).