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

C16H13ClFN5O2 — CID 25138998

IUPAC3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one
SMILESC=CCOc1cc(-n2nnc3c(cnn3CC=C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClFN5O2/c1-3-5-22-15-10(9-19-22)16(24)23(21-20-15)13-8-14(25-6-4-2)11(17)7-12(13)18/h3-4,7-9H,1-2,5-6H2
InChIKeyXBJDNYVHCMGWON-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.52
Rot. Bonds6

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

3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one (PubChem CID 25138998) has the molecular formula C16H13ClFN5O2 and a molecular weight of 361.76 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one
PubChem CID25138998
Molecular FormulaC16H13ClFN5O2
Molecular Weight361.76 g/mol
Exact Mass361.07
IUPAC Name3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one
SMILESC=CCOc1cc(-n2nnc3c(cnn3CC=C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClFN5O2/c1-3-5-22-15-10(9-19-22)16(24)23(21-20-15)13-8-14(25-6-4-2)11(17)7-12(13)18/h3-4,7-9H,1-2,5-6H2
InChIKeyXBJDNYVHCMGWON-UHFFFAOYSA-N
XLogP2.52
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.52
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

1-(4-chlorophenyl)-5-(3-methoxyphenyl)-6-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3235579
[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-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)-5,7-dimethylpyrazolo[5,4-d]triazin-4-one
CID 25138838
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one (CID 25138998) is 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one is C=CCOc1cc(-n2nnc3c(cnn3CC=C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is XBJDNYVHCMGWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O2/c1-3-5-22-15-10(9-19-22)16(24)23(21-20-15)13-8-14(25-6-4-2)11(17)7-12(13)18/h3-4,7-9H,1-2,5-6H2.
What are the key properties of 3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one?
3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 361.76 g/mol, XLogP of 2.52, 6 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)-7-prop-2-enylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 25138998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).