cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate

C18H18FN5O3 — CID 651351

IUPACcyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate
SMILESO=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)OC1CCCCC1
InChIInChI=1S/C18H18FN5O3/c19-12-6-8-13(9-7-12)24-17-15(10-20-24)18(26)23(22-21-17)11-16(25)27-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2
InChIKeyVIORFJIOTWYBAS-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.99
Rot. Bonds4

About cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate

cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate (PubChem CID 651351) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate
PubChem CID651351
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Namecyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate
SMILESO=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)OC1CCCCC1
InChIInChI=1S/C18H18FN5O3/c19-12-6-8-13(9-7-12)24-17-15(10-20-24)18(26)23(22-21-17)11-16(25)27-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2
InChIKeyVIORFJIOTWYBAS-UHFFFAOYSA-N
XLogP1.99
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate?
The IUPAC name of cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate (CID 651351) is cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate?
The canonical SMILES for cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate is O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate?
The InChIKey is VIORFJIOTWYBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c19-12-6-8-13(9-7-12)24-17-15(10-20-24)18(26)23(22-21-17)11-16(25)27-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2.
What are the key properties of cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate?
cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate has a molecular weight of 371.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[7-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]triazin-3-yl]acetate is sourced from PubChem (CID 651351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).