ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate

C18H19N3O4 — CID 3160182

IUPACethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3OC)c2n1
InChIInChI=1S/C18H19N3O4/c1-4-25-16(23)10-12-9-15(22)21-18(19-12)17(11(2)20-21)13-7-5-6-8-14(13)24-3/h5-9,20H,4,10H2,1-3H3
InChIKeyIVUKNDJPVAUTRR-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.11
Rot. Bonds5

About ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate

ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate (PubChem CID 3160182) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
PubChem CID3160182
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3OC)c2n1
InChIInChI=1S/C18H19N3O4/c1-4-25-16(23)10-12-9-15(22)21-18(19-12)17(11(2)20-21)13-7-5-6-8-14(13)24-3/h5-9,20H,4,10H2,1-3H3
InChIKeyIVUKNDJPVAUTRR-UHFFFAOYSA-N
XLogP2.11
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate (CID 3160182) is ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate is CCOC(=O)Cc1cc(=O)n2[nH]c(C)c(-c3ccccc3OC)c2n1.
What is the InChIKey of ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
The InChIKey is IVUKNDJPVAUTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-4-25-16(23)10-12-9-15(22)21-18(19-12)17(11(2)20-21)13-7-5-6-8-14(13)24-3/h5-9,20H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate?
ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate has a molecular weight of 341.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-methoxyphenyl)-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetate is sourced from PubChem (CID 3160182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).