2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile

C13H8ClFN6O2 — CID 25139156

IUPAC2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile
SMILESCn1ncc2c(=O)n(-c3cc(OCC#N)c(Cl)cc3F)nnc21
InChIInChI=1S/C13H8ClFN6O2/c1-20-12-7(6-17-20)13(22)21(19-18-12)10-5-11(23-3-2-16)8(14)4-9(10)15/h4-6H,3H2,1H3
InChIKeyYVPYOIHDRNHKGY-UHFFFAOYSA-N
MW334.70 g/mol
LogP1.21
Rot. Bonds3

About 2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile

2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile (PubChem CID 25139156) has the molecular formula C13H8ClFN6O2 and a molecular weight of 334.70 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile
PubChem CID25139156
Molecular FormulaC13H8ClFN6O2
Molecular Weight334.70 g/mol
Exact Mass334.04
IUPAC Name2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile
SMILESCn1ncc2c(=O)n(-c3cc(OCC#N)c(Cl)cc3F)nnc21
InChIInChI=1S/C13H8ClFN6O2/c1-20-12-7(6-17-20)13(22)21(19-18-12)10-5-11(23-3-2-16)8(14)4-9(10)15/h4-6H,3H2,1H3
InChIKeyYVPYOIHDRNHKGY-UHFFFAOYSA-N
XLogP1.21
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.70
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-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
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 2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile (CID 25139156) is 2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile is Cn1ncc2c(=O)n(-c3cc(OCC#N)c(Cl)cc3F)nnc21.
What is the InChIKey of 2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile?
The InChIKey is YVPYOIHDRNHKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN6O2/c1-20-12-7(6-17-20)13(22)21(19-18-12)10-5-11(23-3-2-16)8(14)4-9(10)15/h4-6H,3H2,1H3.
What are the key properties of 2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile?
2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile has a molecular weight of 334.70 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenoxy]acetonitrile is sourced from PubChem (CID 25139156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).