ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate

C13H14N4O3 — CID 123236385

IUPACethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILES[C-]#[N+]c1c(C)[nH]n2c(=O)c(CC)c(C(=O)OCC)nc12
InChIInChI=1S/C13H14N4O3/c1-5-8-10(13(19)20-6-2)15-11-9(14-4)7(3)16-17(11)12(8)18/h16H,5-6H2,1-3H3
InChIKeyMZILCDVHXFHVNL-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.62
Rot. Bonds3

About ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 123236385) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID123236385
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILES[C-]#[N+]c1c(C)[nH]n2c(=O)c(CC)c(C(=O)OCC)nc12
InChIInChI=1S/C13H14N4O3/c1-5-8-10(13(19)20-6-2)15-11-9(14-4)7(3)16-17(11)12(8)18/h16H,5-6H2,1-3H3
InChIKeyMZILCDVHXFHVNL-UHFFFAOYSA-N
XLogP1.62
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 15549755
ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 90417375
6-ethyl-3-iodo-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 114514472
ethyl 6-[(2-fluorophenyl)methyl]-2,5-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 82273376
ethyl 6-methyl-2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 134086970
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 6-methyl-7-oxo-2,3-dihydro-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 134863844
3-ethyl-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 118607699
diethyl 4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-3,8-dicarboxylate
CID 139267074
CID 177047247
CID 177047247
CID 171352742
CID 171352742
ethyl 5-(ethoxymethyl)-4-ethyl-1H-pyrazole-3-carboxylate
CID 123927688

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 123236385) is ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is [C-]#[N+]c1c(C)[nH]n2c(=O)c(CC)c(C(=O)OCC)nc12.
What is the InChIKey of ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is MZILCDVHXFHVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-5-8-10(13(19)20-6-2)15-11-9(14-4)7(3)16-17(11)12(8)18/h16H,5-6H2,1-3H3.
What are the key properties of ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-3-isocyano-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 123236385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).