ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate

C11H13N3O3 — CID 137004177

IUPACethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2[nH]c(=O)c(C)c(C)n2n1
InChIInChI=1S/C11H13N3O3/c1-4-17-11(16)8-5-9-12-10(15)6(2)7(3)14(9)13-8/h5H,4H2,1-3H3,(H,12,15)
InChIKeyRAKIBMVJTXBRHZ-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.82
Rot. Bonds2

About ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 137004177) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID137004177
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Nameethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2[nH]c(=O)c(C)c(C)n2n1
InChIInChI=1S/C11H13N3O3/c1-4-17-11(16)8-5-9-12-10(15)6(2)7(3)14(9)13-8/h5H,4H2,1-3H3,(H,12,15)
InChIKeyRAKIBMVJTXBRHZ-UHFFFAOYSA-N
XLogP0.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate
CID 137098983
ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
CID 14850450
carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
CID 160757130
1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
CID 58646658
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 19989216
ethyl 7-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200564
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 7-chloro-5-propylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 114514655
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 34179423
ethyl 1-(diethylcarbamoyl)-5-(difluoromethyl)pyrazole-3-carboxylate
CID 68948220

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 137004177) is ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2[nH]c(=O)c(C)c(C)n2n1.
What is the InChIKey of ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is RAKIBMVJTXBRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-4-17-11(16)8-5-9-12-10(15)6(2)7(3)14(9)13-8/h5H,4H2,1-3H3,(H,12,15).
What are the key properties of ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 137004177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).