ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate

C22H18FN5O4S — CID 27373724

IUPACethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C22H18FN5O4S/c1-2-32-21(31)15-5-3-4-6-16(15)24-19(29)12-33-22-26-25-20(30)18-11-17(27-28(18)22)13-7-9-14(23)10-8-13/h3-11H,2,12H2,1H3,(H,24,29)(H,25,30)
InChIKeyMMMIJUFSUCWLTR-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.13
Rot. Bonds7

About ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 27373724) has the molecular formula C22H18FN5O4S and a molecular weight of 467.48 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID27373724
Molecular FormulaC22H18FN5O4S
Molecular Weight467.48 g/mol
Exact Mass467.11
IUPAC Nameethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C22H18FN5O4S/c1-2-32-21(31)15-5-3-4-6-16(15)24-19(29)12-33-22-26-25-20(30)18-11-17(27-28(18)22)13-7-9-14(23)10-8-13/h3-11H,2,12H2,1H3,(H,24,29)(H,25,30)
InChIKeyMMMIJUFSUCWLTR-UHFFFAOYSA-N
XLogP3.13
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate (CID 27373724) is ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(=O)c2cc(-c3ccc(F)cc3)nn12.
What is the InChIKey of ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is MMMIJUFSUCWLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4S/c1-2-32-21(31)15-5-3-4-6-16(15)24-19(29)12-33-22-26-25-20(30)18-11-17(27-28(18)22)13-7-9-14(23)10-8-13/h3-11H,2,12H2,1H3,(H,24,29)(H,25,30).
What are the key properties of ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 467.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 27373724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).