6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one

C12H9ClFN5O — CID 135422921

IUPAC6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one
SMILESCc1c2c(=O)[nH]nnc2nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H9ClFN5O/c1-6-10-11(15-18-16-12(10)20)17-19(6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,15,16,17,20)
InChIKeyIWQSVGQUFWOHIU-UHFFFAOYSA-N
MW293.69 g/mol
LogP1.66
Rot. Bonds2

About 6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one

6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one (PubChem CID 135422921) has the molecular formula C12H9ClFN5O and a molecular weight of 293.69 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one
PubChem CID135422921
Molecular FormulaC12H9ClFN5O
Molecular Weight293.69 g/mol
Exact Mass293.05
IUPAC Name6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one
SMILESCc1c2c(=O)[nH]nnc2nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C12H9ClFN5O/c1-6-10-11(15-18-16-12(10)20)17-19(6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,15,16,17,20)
InChIKeyIWQSVGQUFWOHIU-UHFFFAOYSA-N
XLogP1.66
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.69
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 61496120
2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
CID 99844131
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
2-[(2-chloro-6-fluorophenyl)methyl]-6-(2-fluorophenyl)pyridazin-3-one
CID 51044457
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiourea
CID 19342999
2-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]isoindole-1,3-dione
CID 67281501
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 62729737
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203838
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19393775
5-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-4H-1,2,4-triazol-3-one
CID 171482338
ethyl 3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]triazine-6-carboxylate
CID 9464680
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one (CID 135422921) is 6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one is Cc1c2c(=O)[nH]nnc2nn1Cc1c(F)cccc1Cl.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one?
The InChIKey is IWQSVGQUFWOHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN5O/c1-6-10-11(15-18-16-12(10)20)17-19(6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,15,16,17,20).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one?
6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one has a molecular weight of 293.69 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-3H-pyrazolo[3,4-d]triazin-4-one is sourced from PubChem (CID 135422921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).