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

C16H17ClFN5O2 — CID 25139003

IUPAC3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCCCCCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H17ClFN5O2/c1-3-4-5-6-25-14-8-13(12(18)7-11(14)17)23-16(24)10-9-19-22(2)15(10)20-21-23/h7-9H,3-6H2,1-2H3
InChIKeyUTPOYDDSGSSQCA-UHFFFAOYSA-N
MW365.80 g/mol
LogP2.88
Rot. Bonds6

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

3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 25139003) has the molecular formula C16H17ClFN5O2 and a molecular weight of 365.80 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID25139003
Molecular FormulaC16H17ClFN5O2
Molecular Weight365.80 g/mol
Exact Mass365.11
IUPAC Name3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCCCCCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H17ClFN5O2/c1-3-4-5-6-25-14-8-13(12(18)7-11(14)17)23-16(24)10-9-19-22(2)15(10)20-21-23/h7-9H,3-6H2,1-2H3
InChIKeyUTPOYDDSGSSQCA-UHFFFAOYSA-N
XLogP2.88
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-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-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-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one (CID 25139003) is 3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one is CCCCCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is UTPOYDDSGSSQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O2/c1-3-4-5-6-25-14-8-13(12(18)7-11(14)17)23-16(24)10-9-19-22(2)15(10)20-21-23/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one?
3-(4-chloro-2-fluoro-5-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 365.80 g/mol, XLogP of 2.88, 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-pentoxyphenyl)-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 25139003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).