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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Related Compounds

(4-Oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid methyl ester
CID 1433589
methyl (4-oxo-1-phenyl-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
CID 6620190
3-{2-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-7-phenyl-3,7-dihydro-pyrazolo[3,4-d][1,2,3]triazin-4-one
CID 647915
1-(4-Fluoro-phenyl)-5-{2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 650213
5-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 650328
5-(2-Morpholin-4-yl-2-oxoethyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 5310584
Ethyl 2-[1-(3,4-dimethylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-5-YL]acetate
CID 16011795
ethyl 2-(4-oxo-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetate
CID 736276
Methyl 2-(4-oxo-7-phenylpyrazolo[5,4-d]triazin-3-yl)acetate
CID 1444467
2-[1-(4-Fluoro-phenyl)-4-oxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl]-N,N-dimethyl-acetamide
CID 1433547
benzyl 2-(4-oxo-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetate
CID 646000
(4-Oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid benzyl ester
CID 651518

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).