3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one

C22H19ClN4O2 — CID 42804957

IUPAC3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one
SMILESC=CCOc1cccn2c(=O)c(-c3cc(C)n(-c4cccc(Cl)c4)n3)c(C)nc12
InChIInChI=1S/C22H19ClN4O2/c1-4-11-29-19-9-6-10-26-21(19)24-15(3)20(22(26)28)18-12-14(2)27(25-18)17-8-5-7-16(23)13-17/h4-10,12-13H,1,11H2,2-3H3
InChIKeyXHTCNDQMFUDWOU-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.38
Rot. Bonds5

About 3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one

3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 42804957) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one
PubChem CID42804957
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one
SMILESC=CCOc1cccn2c(=O)c(-c3cc(C)n(-c4cccc(Cl)c4)n3)c(C)nc12
InChIInChI=1S/C22H19ClN4O2/c1-4-11-29-19-9-6-10-26-21(19)24-15(3)20(22(26)28)18-12-14(2)27(25-18)17-8-5-7-16(23)13-17/h4-10,12-13H,1,11H2,2-3H3
InChIKeyXHTCNDQMFUDWOU-UHFFFAOYSA-N
XLogP4.38
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[5-methyl-1-(3-methylphenyl)pyrazol-3-yl]-9-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrido[1,2-a]pyrimidin-4-one
CID 42804901
3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 42804979
9-[(2-chlorophenyl)methoxy]-3-[1-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 42804928
3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one
CID 42804935
methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate
CID 42805922
3-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-9-[(4-methoxyphenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 42804913
ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate
CID 42804860
9-[[4-(4-chlorobenzoyl)phenyl]methoxy]-2,3-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 18919249
1-(3-chlorophenyl)-6-methyl-4-oxopyridazine-3-carbaldehyde
CID 82419687
2-[6-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 93125589
[8-[3-(2,4-dichlorophenyl)propoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]methanol
CID 131737642
5-chloro-1-(3-chlorophenyl)-3,4-dimethylpyrazole
CID 66021982

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one (CID 42804957) is 3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one is C=CCOc1cccn2c(=O)c(-c3cc(C)n(-c4cccc(Cl)c4)n3)c(C)nc12.
What is the InChIKey of 3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XHTCNDQMFUDWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-4-11-29-19-9-6-10-26-21(19)24-15(3)20(22(26)28)18-12-14(2)27(25-18)17-8-5-7-16(23)13-17/h4-10,12-13H,1,11H2,2-3H3.
What are the key properties of 3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one?
3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 406.87 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42804957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).