3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one

C27H23N5O5 — CID 42804935

IUPAC3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccc(-n2nc(-c3c(C)nc4c(OCc5ccc([N+](=O)[O-])cc5)cccn4c3=O)cc2C)c1
InChIInChI=1S/C27H23N5O5/c1-17-14-23(29-31(17)21-6-4-7-22(15-21)36-3)25-18(2)28-26-24(8-5-13-30(26)27(25)33)37-16-19-9-11-20(12-10-19)32(34)35/h4-15H,16H2,1-3H3
InChIKeyUQYLLQMGUQMTEB-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.66
Rot. Bonds7

About 3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one

3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 42804935) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one
PubChem CID42804935
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccc(-n2nc(-c3c(C)nc4c(OCc5ccc([N+](=O)[O-])cc5)cccn4c3=O)cc2C)c1
InChIInChI=1S/C27H23N5O5/c1-17-14-23(29-31(17)21-6-4-7-22(15-21)36-3)25-18(2)28-26-24(8-5-13-30(26)27(25)33)37-16-19-9-11-20(12-10-19)32(34)35/h4-15H,16H2,1-3H3
InChIKeyUQYLLQMGUQMTEB-UHFFFAOYSA-N
XLogP4.66
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one
CID 42804957
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
8-[(4-methoxyphenyl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-ol
CID 70511845
8-[(4-methoxyphenyl)methoxy]-N,N,2-trimethylimidazo[1,2-a]pyridin-3-amine
CID 57325066
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
N-benzyl-2-(4-nitrophenyl)-8-phenylmethoxyimidazo[1,2-a]pyridin-3-amine
CID 42738330
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
9-[[4-(4-chlorobenzoyl)phenyl]methoxy]-2,3-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 18919249

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one (CID 42804935) is 3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one is COc1cccc(-n2nc(-c3c(C)nc4c(OCc5ccc([N+](=O)[O-])cc5)cccn4c3=O)cc2C)c1.
What is the InChIKey of 3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UQYLLQMGUQMTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-17-14-23(29-31(17)21-6-4-7-22(15-21)36-3)25-18(2)28-26-24(8-5-13-30(26)27(25)33)37-16-19-9-11-20(12-10-19)32(34)35/h4-15H,16H2,1-3H3.
What are the key properties of 3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one?
3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 497.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42804935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).