3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one

C14H9ClFN5O2 — CID 25138679

IUPAC3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESC#CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H9ClFN5O2/c1-3-4-23-12-6-11(10(16)5-9(12)15)21-14(22)8-7-17-20(2)13(8)18-19-21/h1,5-7H,4H2,2H3
InChIKeyTXCIJBIVDKEXQU-UHFFFAOYSA-N
MW333.71 g/mol
LogP1.32
Rot. Bonds3

About 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one

3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 25138679) has the molecular formula C14H9ClFN5O2 and a molecular weight of 333.71 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID25138679
Molecular FormulaC14H9ClFN5O2
Molecular Weight333.71 g/mol
Exact Mass333.04
IUPAC Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESC#CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H9ClFN5O2/c1-3-4-23-12-6-11(10(16)5-9(12)15)21-14(22)8-7-17-20(2)13(8)18-19-21/h1,5-7H,4H2,2H3
InChIKeyTXCIJBIVDKEXQU-UHFFFAOYSA-N
XLogP1.32
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.71
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-Chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate
CID 25138681
3-(4-Chloro-2-fluoro-5-hydroxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139001
3-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25138680
3-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
CID 25138683
3-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
CID 25138838
3-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one
CID 25138998
3-(4-Chloro-5-ethoxy-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139002
3-(4-Chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139003
3-[4-chloro-5-[(E)-3-chloroprop-2-enoxy]-2-fluorophenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139004
2-[2-Chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile
CID 25139156
3-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one
CID 25139307
3-(4-Chloro-2-fluoro-5-methoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139310

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one (CID 25138679) is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one is C#CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is TXCIJBIVDKEXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN5O2/c1-3-4-23-12-6-11(10(16)5-9(12)15)21-14(22)8-7-17-20(2)13(8)18-19-21/h1,5-7H,4H2,2H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 333.71 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 25138679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).