[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate

C14H11ClFN5O4 — CID 25138681

IUPAC[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H11ClFN5O4/c1-3-24-14(23)25-11-5-10(9(16)4-8(11)15)21-13(22)7-6-17-20(2)12(7)18-19-21/h4-6H,3H2,1-2H3
InChIKeyPLOSMAPGOFAPQQ-UHFFFAOYSA-N
MW367.72 g/mol
LogP1.84
Rot. Bonds3

About [2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate

[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate (PubChem CID 25138681) has the molecular formula C14H11ClFN5O4 and a molecular weight of 367.72 g/mol. Its IUPAC name is [2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate.

Molecular Properties

Compound Name[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate
PubChem CID25138681
Molecular FormulaC14H11ClFN5O4
Molecular Weight367.72 g/mol
Exact Mass367.05
IUPAC Name[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H11ClFN5O4/c1-3-24-14(23)25-11-5-10(9(16)4-8(11)15)21-13(22)7-6-17-20(2)12(7)18-19-21/h4-6H,3H2,1-2H3
InChIKeyPLOSMAPGOFAPQQ-UHFFFAOYSA-N
XLogP1.84
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.72
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate?
The IUPAC name of [2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate (CID 25138681) is [2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate.
What is the SMILES notation for [2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate?
The canonical SMILES for [2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate is CCOC(=O)Oc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl.
What is the InChIKey of [2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate?
The InChIKey is PLOSMAPGOFAPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5O4/c1-3-24-14(23)25-11-5-10(9(16)4-8(11)15)21-13(22)7-6-17-20(2)12(7)18-19-21/h4-6H,3H2,1-2H3.
What are the key properties of [2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate?
[2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate has a molecular weight of 367.72 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-5-(7-methyl-4-oxopyrazolo[5,4-d]triazin-3-yl)phenyl] ethyl carbonate is sourced from PubChem (CID 25138681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).