methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate

C13H11N5O3 — CID 1444467

IUPACmethyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate
SMILESCOC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O
InChIInChI=1S/C13H11N5O3/c1-21-11(19)8-17-13(20)10-7-14-18(12(10)15-16-17)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyXEAAFFRLYDYWEL-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.15
Rot. Bonds3

About methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate

methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate (PubChem CID 1444467) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate
PubChem CID1444467
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Namemethyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate
SMILESCOC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O
InChIInChI=1S/C13H11N5O3/c1-21-11(19)8-17-13(20)10-7-14-18(12(10)15-16-17)9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyXEAAFFRLYDYWEL-UHFFFAOYSA-N
XLogP0.15
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate?
The IUPAC name of methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate (CID 1444467) is methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate?
The canonical SMILES for methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate is COC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O.
What is the InChIKey of methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate?
The InChIKey is XEAAFFRLYDYWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-21-11(19)8-17-13(20)10-7-14-18(12(10)15-16-17)9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate?
methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate has a molecular weight of 285.26 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate is sourced from PubChem (CID 1444467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).