ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate

C12H17N4O6P — CID 15401293

IUPACethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)c(P(=O)(OCC)OCC)nnc12
InChIInChI=1S/C12H17N4O6P/c1-4-20-12(18)8-7-13-16-9(8)14-15-10(11(16)17)23(19,21-5-2)22-6-3/h7,13H,4-6H2,1-3H3
InChIKeyMQYLXGIJSBSHJQ-UHFFFAOYSA-N
MW344.26 g/mol
LogP0.49
Rot. Bonds7

About ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate

ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate (PubChem CID 15401293) has the molecular formula C12H17N4O6P and a molecular weight of 344.26 g/mol. Its IUPAC name is ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate
PubChem CID15401293
Molecular FormulaC12H17N4O6P
Molecular Weight344.26 g/mol
Exact Mass344.09
IUPAC Nameethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate
SMILESCCOC(=O)c1c[nH]n2c(=O)c(P(=O)(OCC)OCC)nnc12
InChIInChI=1S/C12H17N4O6P/c1-4-20-12(18)8-7-13-16-9(8)14-15-10(11(16)17)23(19,21-5-2)22-6-3/h7,13H,4-6H2,1-3H3
InChIKeyMQYLXGIJSBSHJQ-UHFFFAOYSA-N
XLogP0.49
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate?
The IUPAC name of ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate (CID 15401293) is ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate.
What is the SMILES notation for ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate?
The canonical SMILES for ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate is CCOC(=O)c1c[nH]n2c(=O)c(P(=O)(OCC)OCC)nnc12.
What is the InChIKey of ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate?
The InChIKey is MQYLXGIJSBSHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O6P/c1-4-20-12(18)8-7-13-16-9(8)14-15-10(11(16)17)23(19,21-5-2)22-6-3/h7,13H,4-6H2,1-3H3.
What are the key properties of ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate?
ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate has a molecular weight of 344.26 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diethoxyphosphoryl-4-oxo-6H-pyrazolo[5,1-c][1,2,4]triazine-8-carboxylate is sourced from PubChem (CID 15401293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).