3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one

C13H12FN5O — CID 39892451

IUPAC3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one
SMILESCc1nn(C)c2c(=O)n(Cc3ccc(F)cc3)nnc12
InChIInChI=1S/C13H12FN5O/c1-8-11-12(18(2)16-8)13(20)19(17-15-11)7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3
InChIKeyXXGLDWINRLTONK-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.02
Rot. Bonds2

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

3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one (PubChem CID 39892451) has the molecular formula C13H12FN5O and a molecular weight of 273.27 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one
PubChem CID39892451
Molecular FormulaC13H12FN5O
Molecular Weight273.27 g/mol
Exact Mass273.10
IUPAC Name3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one
SMILESCc1nn(C)c2c(=O)n(Cc3ccc(F)cc3)nnc12
InChIInChI=1S/C13H12FN5O/c1-8-11-12(18(2)16-8)13(20)19(17-15-11)7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3
InChIKeyXXGLDWINRLTONK-UHFFFAOYSA-N
XLogP1.02
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one (CID 39892451) is 3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one is Cc1nn(C)c2c(=O)n(Cc3ccc(F)cc3)nnc12.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one?
The InChIKey is XXGLDWINRLTONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O/c1-8-11-12(18(2)16-8)13(20)19(17-15-11)7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one?
3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one has a molecular weight of 273.27 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[4,5-d]triazin-4-one is sourced from PubChem (CID 39892451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).