ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate

C15H15N3O4 — CID 86737679

IUPACethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate
SMILESCCOC(=O)c1cn2c(=O)n(CC)c3ccccc3n2c1=O
InChIInChI=1S/C15H15N3O4/c1-3-16-11-7-5-6-8-12(11)18-13(19)10(14(20)22-4-2)9-17(18)15(16)21/h5-9H,3-4H2,1-2H3
InChIKeySPRHKBSJAKFKTD-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.91
Rot. Bonds3

About ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate

ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate (PubChem CID 86737679) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate
PubChem CID86737679
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate
SMILESCCOC(=O)c1cn2c(=O)n(CC)c3ccccc3n2c1=O
InChIInChI=1S/C15H15N3O4/c1-3-16-11-7-5-6-8-12(11)18-13(19)10(14(20)22-4-2)9-17(18)15(16)21/h5-9H,3-4H2,1-2H3
InChIKeySPRHKBSJAKFKTD-UHFFFAOYSA-N
XLogP0.91
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-oxo-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,7,9,11,13,15-heptaene-4-carboxylate
CID 165352312
ethyl 1-ethyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 172821533
ethyl 5-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41420569
ethyl 3-bromo-7-oxo-1-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 13216656
ethyl 4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazine-1-carboxylate
CID 16574565
ethyl 1-ethyl-4-oxoquinoline-2-carboxylate
CID 13223148
ethyl 7-methyl-4,6-dioxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13060569
ethyl 3-acetyl-4-oxoquinolizine-1-carboxylate
CID 621106
ethyl 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 47149271
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 7-oxo-1-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 13216595
ethyl 2-amino-9-ethylpyrido[2,3-b]indol-1-ium-3-carboxylate
CID 6952701

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate?
The IUPAC name of ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate (CID 86737679) is ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate?
The canonical SMILES for ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate is CCOC(=O)c1cn2c(=O)n(CC)c3ccccc3n2c1=O.
What is the InChIKey of ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate?
The InChIKey is SPRHKBSJAKFKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-3-16-11-7-5-6-8-12(11)18-13(19)10(14(20)22-4-2)9-17(18)15(16)21/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate?
ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-1,5-dioxopyrazolo[1,2-a][1,2,4]benzotriazine-2-carboxylate is sourced from PubChem (CID 86737679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).