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

C15H11ClFN5O2 — CID 25138683

IUPAC3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
SMILESC#CCOc1cc(-n2nnc3c(c(C)nn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H11ClFN5O2/c1-4-5-24-12-7-11(10(17)6-9(12)16)22-15(23)13-8(2)19-21(3)14(13)18-20-22/h1,6-7H,5H2,2-3H3
InChIKeyCOFSPOGYPWBBDO-UHFFFAOYSA-N
MW347.74 g/mol
LogP1.63
Rot. Bonds3

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

3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one (PubChem CID 25138683) has the molecular formula C15H11ClFN5O2 and a molecular weight of 347.74 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
PubChem CID25138683
Molecular FormulaC15H11ClFN5O2
Molecular Weight347.74 g/mol
Exact Mass347.06
IUPAC Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
SMILESC#CCOc1cc(-n2nnc3c(c(C)nn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H11ClFN5O2/c1-4-5-24-12-7-11(10(17)6-9(12)16)22-15(23)13-8(2)19-21(3)14(13)18-20-22/h1,6-7H,5H2,2-3H3
InChIKeyCOFSPOGYPWBBDO-UHFFFAOYSA-N
XLogP1.63
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.74
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one (CID 25138683) is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one is C#CCOc1cc(-n2nnc3c(c(C)nn3C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is COFSPOGYPWBBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN5O2/c1-4-5-24-12-7-11(10(17)6-9(12)16)22-15(23)13-8(2)19-21(3)14(13)18-20-22/h1,6-7H,5H2,2-3H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one?
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 347.74 g/mol, XLogP of 1.63, 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)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 25138683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).