methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate

C21H20FN5O4 — CID 74776078

IUPACmethyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2N=CN3NC(c4ccc(F)cc4)CC3C2=O)cc1
InChIInChI=1S/C21H20FN5O4/c1-31-21(30)14-4-8-16(9-5-14)24-19(28)11-26-20(29)18-10-17(25-27(18)12-23-26)13-2-6-15(22)7-3-13/h2-9,12,17-18,25H,10-11H2,1H3,(H,24,28)
InChIKeyOLZOGSODEXABFQ-UHFFFAOYSA-N
MW425.42 g/mol
LogP1.66
Rot. Bonds5

About methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate

methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate (PubChem CID 74776078) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
PubChem CID74776078
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Namemethyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2N=CN3NC(c4ccc(F)cc4)CC3C2=O)cc1
InChIInChI=1S/C21H20FN5O4/c1-31-21(30)14-4-8-16(9-5-14)24-19(28)11-26-20(29)18-10-17(25-27(18)12-23-26)13-2-6-15(22)7-3-13/h2-9,12,17-18,25H,10-11H2,1H3,(H,24,28)
InChIKeyOLZOGSODEXABFQ-UHFFFAOYSA-N
XLogP1.66
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

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CID 25112154
Ethyl 4-{4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-thioxoimidazolidin-1-yl}benzoate
CID 4667588
Methyl 4-[3-(benzylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2882431
Ethyl 4-(3-{4-[(4-fluorophenyl)amino]piperidin-1-yl}-2,5-dioxopyrrolidin-1-yl)benzoate
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4-{2-[4-(2-Fluoro-benzoylamino)-piperidin-1-yl]-acetylamino}-benzoic acid methyl ester
CID 3220811
Methyl 4-({[1-(3-fluorophenyl)-3-(2-methylpropyl)-2,5-dioxoimidazolidin-4-yl]acetyl}amino)benzoate
CID 5178974
Methyl 4-({[3-(4-fluorobenzyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl}amino)benzoate
CID 16021921
ethyl 4-({[5-(4-fluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetyl}amino)benzoate
CID 18592554
methyl 4-({[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5(4H)-yl]acetyl}amino)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate (CID 74776078) is methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2N=CN3NC(c4ccc(F)cc4)CC3C2=O)cc1.
What is the InChIKey of methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
The InChIKey is OLZOGSODEXABFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-31-21(30)14-4-8-16(9-5-14)24-19(28)11-26-20(29)18-10-17(25-27(18)12-23-26)13-2-6-15(22)7-3-13/h2-9,12,17-18,25H,10-11H2,1H3,(H,24,28).
What are the key properties of methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate has a molecular weight of 425.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 74776078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).