ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate

C21H25N3O4 — CID 3245427

IUPACethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O
InChIInChI=1S/C21H25N3O4/c1-5-23-14(3)15(11-12-20(25)28-6-2)21(26)24-19(23)13-17(22-24)16-9-7-8-10-18(16)27-4/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyWBMLGGOQLFXYTH-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.00
Rot. Bonds7

About ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 3245427) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID3245427
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O
InChIInChI=1S/C21H25N3O4/c1-5-23-14(3)15(11-12-20(25)28-6-2)21(26)24-19(23)13-17(22-24)16-9-7-8-10-18(16)27-4/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyWBMLGGOQLFXYTH-UHFFFAOYSA-N
XLogP3.00
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 3245427) is ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O.
What is the InChIKey of ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is WBMLGGOQLFXYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-5-23-14(3)15(11-12-20(25)28-6-2)21(26)24-19(23)13-17(22-24)16-9-7-8-10-18(16)27-4/h7-10,13H,5-6,11-12H2,1-4H3.
What are the key properties of ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate?
ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 383.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-ethyl-2-(2-methoxyphenyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 3245427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).