ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate

C15H19N3O4 — CID 71267849

IUPACethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)Cc1c(C)nc2cc(C(=O)OCC)nn2c1C
InChIInChI=1S/C15H19N3O4/c1-5-21-14(19)7-11-9(3)16-13-8-12(15(20)22-6-2)17-18(13)10(11)4/h8H,5-7H2,1-4H3
InChIKeyDSMCCHHOUHLITL-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.63
Rot. Bonds5

About ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 71267849) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID71267849
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Nameethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)Cc1c(C)nc2cc(C(=O)OCC)nn2c1C
InChIInChI=1S/C15H19N3O4/c1-5-21-14(19)7-11-9(3)16-13-8-12(15(20)22-6-2)17-18(13)10(11)4/h8H,5-7H2,1-4H3
InChIKeyDSMCCHHOUHLITL-UHFFFAOYSA-N
XLogP1.63
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 71267849) is ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)Cc1c(C)nc2cc(C(=O)OCC)nn2c1C.
What is the InChIKey of ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is DSMCCHHOUHLITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-5-21-14(19)7-11-9(3)16-13-8-12(15(20)22-6-2)17-18(13)10(11)4/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-ethoxy-2-oxoethyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 71267849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).