ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate

C23H20N4O6 — CID 46502863

IUPACethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc([N+](=O)[O-])cc1-c1ccnc2cc(-c3ccc(OC)cc3)nn12
InChIInChI=1S/C23H20N4O6/c1-3-32-23(28)14-33-21-9-6-16(27(29)30)12-18(21)20-10-11-24-22-13-19(25-26(20)22)15-4-7-17(31-2)8-5-15/h4-13H,3,14H2,1-2H3
InChIKeyVLZLKCDVKYSDQQ-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.92
Rot. Bonds8

About ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate

ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate (PubChem CID 46502863) has the molecular formula C23H20N4O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate
PubChem CID46502863
Molecular FormulaC23H20N4O6
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Nameethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc([N+](=O)[O-])cc1-c1ccnc2cc(-c3ccc(OC)cc3)nn12
InChIInChI=1S/C23H20N4O6/c1-3-32-23(28)14-33-21-9-6-16(27(29)30)12-18(21)20-10-11-24-22-13-19(25-26(20)22)15-4-7-17(31-2)8-5-15/h4-13H,3,14H2,1-2H3
InChIKeyVLZLKCDVKYSDQQ-UHFFFAOYSA-N
XLogP3.92
TPSA118.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.92
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

ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
N-ethyl-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-phenylacetamide
CID 8700691
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8700775
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diol
CID 135634342
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
CID 8700798
1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7519463
2-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol
CID 135973863
ethyl 2-[[7-(3-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 66491848
1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991216
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 7991213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate (CID 46502863) is ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate is CCOC(=O)COc1ccc([N+](=O)[O-])cc1-c1ccnc2cc(-c3ccc(OC)cc3)nn12.
What is the InChIKey of ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate?
The InChIKey is VLZLKCDVKYSDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6/c1-3-32-23(28)14-33-21-9-6-16(27(29)30)12-18(21)20-10-11-24-22-13-19(25-26(20)22)15-4-7-17(31-2)8-5-15/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate?
ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate has a molecular weight of 448.44 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenoxy]acetate is sourced from PubChem (CID 46502863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).