3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one

C13H13FN6O — CID 107113919

IUPAC3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(Cc3cccc(CN)c3F)nnc21
InChIInChI=1S/C13H13FN6O/c1-19-12-10(6-16-19)13(21)20(18-17-12)7-9-4-2-3-8(5-15)11(9)14/h2-4,6H,5,7,15H2,1H3
InChIKeyBFYTWWHHZLRNCZ-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.17
Rot. Bonds3

About 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one

3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 107113919) has the molecular formula C13H13FN6O and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID107113919
Molecular FormulaC13H13FN6O
Molecular Weight288.29 g/mol
Exact Mass288.11
IUPAC Name3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCn1ncc2c(=O)n(Cc3cccc(CN)c3F)nnc21
InChIInChI=1S/C13H13FN6O/c1-19-12-10(6-16-19)13(21)20(18-17-12)7-9-4-2-3-8(5-15)11(9)14/h2-4,6H,5,7,15H2,1H3
InChIKeyBFYTWWHHZLRNCZ-UHFFFAOYSA-N
XLogP0.17
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-amino-2-fluorophenyl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 107347731
3-[2-(2,3-difluorophenyl)ethyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 167822338
3-[(6-chloropyridazin-3-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 104514014
1-methyl-3-[(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)methyl]quinoxalin-2-one
CID 136513647
3-[(2R)-2-aminopropyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 103934867
3-[[1-(2,4-difluorophenyl)pyrazol-3-yl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 167874037
3-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 80609361
3-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 136513648
3-[(1-benzylimidazol-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 136513674
3-(9-bromononyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 105343168
3-(3-ethylsulfanylpropyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 103744176
3-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 80664214

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one (CID 107113919) is 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one is Cn1ncc2c(=O)n(Cc3cccc(CN)c3F)nnc21.
What is the InChIKey of 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is BFYTWWHHZLRNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN6O/c1-19-12-10(6-16-19)13(21)20(18-17-12)7-9-4-2-3-8(5-15)11(9)14/h2-4,6H,5,7,15H2,1H3.
What are the key properties of 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 288.29 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)-2-fluorophenyl]methyl]-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 107113919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).