2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one

C24H16N4O3 — CID 137224590

IUPAC2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C1C(=Cc2c(O)nc3ccccn3c2=O)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C24H16N4O3/c29-22-19(23(30)27-14-8-7-13-20(27)25-22)15-18-21(16-9-3-1-4-10-16)26-28(24(18)31)17-11-5-2-6-12-17/h1-15,29H
InChIKeyXCAJAIFWCSQMAM-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.23
Rot. Bonds3

About 2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one

2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 137224590) has the molecular formula C24H16N4O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID137224590
Molecular FormulaC24H16N4O3
Molecular Weight408.42 g/mol
Exact Mass408.12
IUPAC Name2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C1C(=Cc2c(O)nc3ccccn3c2=O)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C24H16N4O3/c29-22-19(23(30)27-14-8-7-13-20(27)25-22)15-18-21(16-9-3-1-4-10-16)26-28(24(18)31)17-11-5-2-6-12-17/h1-15,29H
InChIKeyXCAJAIFWCSQMAM-UHFFFAOYSA-N
XLogP3.23
TPSA87.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 137224590) is 2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one is O=C1C(=Cc2c(O)nc3ccccn3c2=O)C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of 2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XCAJAIFWCSQMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O3/c29-22-19(23(30)27-14-8-7-13-20(27)25-22)15-18-21(16-9-3-1-4-10-16)26-28(24(18)31)17-11-5-2-6-12-17/h1-15,29H.
What are the key properties of 2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 408.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 137224590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).