ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate

C12H15N3O3 — CID 754745

IUPACethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCOC(=O)Cc1c(C)nc2cc(C)[nH]n2c1=O
InChIInChI=1S/C12H15N3O3/c1-4-18-11(16)6-9-8(3)13-10-5-7(2)14-15(10)12(9)17/h5,14H,4,6H2,1-3H3
InChIKeyDUYAAQJRGPCXRU-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.75
Rot. Bonds3

About ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate

ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 754745) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID754745
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Nameethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCOC(=O)Cc1c(C)nc2cc(C)[nH]n2c1=O
InChIInChI=1S/C12H15N3O3/c1-4-18-11(16)6-9-8(3)13-10-5-7(2)14-15(10)12(9)17/h5,14H,4,6H2,1-3H3
InChIKeyDUYAAQJRGPCXRU-UHFFFAOYSA-N
XLogP0.75
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (CID 754745) is ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is CCOC(=O)Cc1c(C)nc2cc(C)[nH]n2c1=O.
What is the InChIKey of ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is DUYAAQJRGPCXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-4-18-11(16)6-9-8(3)13-10-5-7(2)14-15(10)12(9)17/h5,14H,4,6H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 249.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 754745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).