ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

C8H8N4O3 — CID 135441508

IUPACethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1cnn2c(=O)[nH]cnc12
InChIInChI=1S/C8H8N4O3/c1-2-15-7(13)5-3-11-12-6(5)9-4-10-8(12)14/h3-4H,2H2,1H3,(H,9,10,14)
InChIKeySYLJDCNFBSSQPE-UHFFFAOYSA-N
MW208.18 g/mol
LogP-0.41
Rot. Bonds2

About ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate

ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (PubChem CID 135441508) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
PubChem CID135441508
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Nameethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
SMILESCCOC(=O)c1cnn2c(=O)[nH]cnc12
InChIInChI=1S/C8H8N4O3/c1-2-15-7(13)5-3-11-12-6(5)9-4-10-8(12)14/h3-4H,2H2,1H3,(H,9,10,14)
InChIKeySYLJDCNFBSSQPE-UHFFFAOYSA-N
XLogP-0.41
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4777079
ethyl 7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 12766264
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
CID 3073305
3-O-ethyl 6-O-methyl 7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxylate
CID 67540411
ethyl 6-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 113225230
ethyl 6-acetyl-7-[(E)-2-(dimethylamino)ethenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 14690582
ethyl 7-ethyl-6-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137004216
ethyl 7-methyl-5-propanoylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986687
ethyl 3,7-dichloropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 131526354
ethyl 3-bromo-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 57387343
ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 45073325

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The IUPAC name of ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate (CID 135441508) is ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The canonical SMILES for ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is CCOC(=O)c1cnn2c(=O)[nH]cnc12.
What is the InChIKey of ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
The InChIKey is SYLJDCNFBSSQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-2-15-7(13)5-3-11-12-6(5)9-4-10-8(12)14/h3-4H,2H2,1H3,(H,9,10,14).
What are the key properties of ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate?
ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate has a molecular weight of 208.18 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate is sourced from PubChem (CID 135441508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).