3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one

C13H11F2N5O — CID 167822338

IUPAC3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(CCc3cccc(F)c3F)nnc21
InChIInChI=1S/C13H11F2N5O/c1-19-12-9(7-16-19)13(21)20(18-17-12)6-5-8-3-2-4-10(14)11(8)15/h2-4,7H,5-6H2,1H3
InChIKeyOQQAGFKWJAQCSF-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.05
Rot. Bonds3

About 3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one

3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 167822338) has the molecular formula C13H11F2N5O and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID167822338
Molecular FormulaC13H11F2N5O
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(CCc3cccc(F)c3F)nnc21
InChIInChI=1S/C13H11F2N5O/c1-19-12-9(7-16-19)13(21)20(18-17-12)6-5-8-3-2-4-10(14)11(8)15/h2-4,7H,5-6H2,1H3
InChIKeyOQQAGFKWJAQCSF-UHFFFAOYSA-N
XLogP1.05
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one (CID 167822338) is 3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one is Cn1ncc2c(=O)n(CCc3cccc(F)c3F)nnc21.
What is the InChIKey of 3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is OQQAGFKWJAQCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5O/c1-19-12-9(7-16-19)13(21)20(18-17-12)6-5-8-3-2-4-10(14)11(8)15/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 291.26 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 167822338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).