methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate

C12H14N4O4 — CID 110485775

IUPACmethyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1c[nH]n2c(=O)cc(C)nc12
InChIInChI=1S/C12H14N4O4/c1-6-4-9(17)16-10(14-6)8(5-13-16)11(18)15-7(2)12(19)20-3/h4-5,7,13H,1-3H3,(H,15,18)
InChIKeyYQJIBHGPMXDSLI-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.38
Rot. Bonds3

About methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate

methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate (PubChem CID 110485775) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate
PubChem CID110485775
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Namemethyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1c[nH]n2c(=O)cc(C)nc12
InChIInChI=1S/C12H14N4O4/c1-6-4-9(17)16-10(14-6)8(5-13-16)11(18)15-7(2)12(19)20-3/h4-5,7,13H,1-3H3,(H,15,18)
InChIKeyYQJIBHGPMXDSLI-UHFFFAOYSA-N
XLogP-0.38
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate (CID 110485775) is methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate is COC(=O)C(C)NC(=O)c1c[nH]n2c(=O)cc(C)nc12.
What is the InChIKey of methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate?
The InChIKey is YQJIBHGPMXDSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-6-4-9(17)16-10(14-6)8(5-13-16)11(18)15-7(2)12(19)20-3/h4-5,7,13H,1-3H3,(H,15,18).
What are the key properties of methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate?
methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate has a molecular weight of 278.27 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]propanoate is sourced from PubChem (CID 110485775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).