ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate

C13H16N4O3 — CID 110481840

IUPACethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1cnn2c(C)cc(C)nc12
InChIInChI=1S/C13H16N4O3/c1-4-20-13(19)12(18)14-6-10-7-15-17-9(3)5-8(2)16-11(10)17/h5,7H,4,6H2,1-3H3,(H,14,18)
InChIKeyXTJUQHXFHJOVAM-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.53
Rot. Bonds3

About ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate

ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate (PubChem CID 110481840) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate
PubChem CID110481840
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1cnn2c(C)cc(C)nc12
InChIInChI=1S/C13H16N4O3/c1-4-20-13(19)12(18)14-6-10-7-15-17-9(3)5-8(2)16-11(10)17/h5,7H,4,6H2,1-3H3,(H,14,18)
InChIKeyXTJUQHXFHJOVAM-UHFFFAOYSA-N
XLogP0.53
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]cyclopropanecarboxamide
CID 110478133
2-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N,N-diethylacetamide
CID 141189662
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440629
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate
CID 47494468
N-(2-methoxyethoxy)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 79676509
2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]oxyacetic acid
CID 63913826
N-(2-amino-2-oxoethoxy)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 112550550
ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate
CID 115141983
ethyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19440794
5,7-dimethyl-N-[[2-(phenoxymethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 37400763
N-(2-aminoethyl)-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55103751
3-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-ethylamino]propanoic acid
CID 61007292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate (CID 110481840) is ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCc1cnn2c(C)cc(C)nc12.
What is the InChIKey of ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate?
The InChIKey is XTJUQHXFHJOVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-4-20-13(19)12(18)14-6-10-7-15-17-9(3)5-8(2)16-11(10)17/h5,7H,4,6H2,1-3H3,(H,14,18).
What are the key properties of ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate?
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate has a molecular weight of 276.30 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]-2-oxoacetate is sourced from PubChem (CID 110481840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).