ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate

C22H22FN5O4S — CID 74526607

IUPACethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSC1=NNC(=O)C2CC(c3ccc(F)cc3)NN12
InChIInChI=1S/C22H22FN5O4S/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/h3-10,17-18,27H,2,11-12H2,1H3,(H,24,29)(H,25,30)
InChIKeyANBWEKCWFSPBJV-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.40
Rot. Bonds6

About ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 74526607) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-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-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID74526607
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC Nameethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSC1=NNC(=O)C2CC(c3ccc(F)cc3)NN12
InChIInChI=1S/C22H22FN5O4S/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/h3-10,17-18,27H,2,11-12H2,1H3,(H,24,29)(H,25,30)
InChIKeyANBWEKCWFSPBJV-UHFFFAOYSA-N
XLogP2.40
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-(2-{[2-(4-fluorophenyl)-4-oxo-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl}acetamido)benzoate
CID 27373724
ethyl 2-(2-(3,4-dioxo-8-phenyl-3,4,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl)acetamido)benzoate
CID 16898028
ethyl 2-(2-(8-(4-fluorophenyl)-3,4-dioxo-3,4,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazin-2(6H)-yl)acetamido)benzoate
CID 16898132
Ethyl 4-(2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamido)benzoate
CID 51893903
Ethyl 3-(2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamido)benzoate
CID 51893904
Methyl 2-({[(6-oxo-4-phenyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
CID 2946648
Ethyl 2-[[2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40913682
Methyl 4-(2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamido)benzoate
CID 51893905
Methyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038642
Ethyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038643
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
Methyl 2-[[2-[2-(4-fluorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-5-yl]acetyl]amino]benzoate
CID 74776080

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-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-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate (CID 74526607) is ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-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-2,3,3a,5-tetrahydro-1H-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-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSC1=NNC(=O)C2CC(c3ccc(F)cc3)NN12.
What is the InChIKey of ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ANBWEKCWFSPBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4S/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/h3-10,17-18,27H,2,11-12H2,1H3,(H,24,29)(H,25,30).
What are the key properties of ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[2-(4-fluorophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 471.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 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-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-7-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 74526607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).