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

C15H13ClFN5O2 — CID 25138838

IUPAC3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
SMILESC=CCOc1cc(-n2nnc3c(c(C)nn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H13ClFN5O2/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/h4,6-7H,1,5H2,2-3H3
InChIKeyWDHXQQYVMZJJTB-UHFFFAOYSA-N
MW349.75 g/mol
LogP2.18
Rot. Bonds4

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

3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one (PubChem CID 25138838) has the molecular formula C15H13ClFN5O2 and a molecular weight of 349.75 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
PubChem CID25138838
Molecular FormulaC15H13ClFN5O2
Molecular Weight349.75 g/mol
Exact Mass349.07
IUPAC Name3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
SMILESC=CCOc1cc(-n2nnc3c(c(C)nn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H13ClFN5O2/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/h4,6-7H,1,5H2,2-3H3
InChIKeyWDHXQQYVMZJJTB-UHFFFAOYSA-N
XLogP2.18
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-prop-2-ynoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25138679
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)-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
3-(5-Butoxy-4-chloro-2-fluorophenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
CID 25139311

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one (CID 25138838) is 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-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-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is WDHXQQYVMZJJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O2/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/h4,6-7H,1,5H2,2-3H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one?
3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 349.75 g/mol, XLogP of 2.18, 4 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-enoxyphenyl)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 25138838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).