ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate

C23H19N9O3 — CID 135531679

IUPACethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C23H19N9O3/c1-2-34-23(33)15-8-10-17(11-9-15)26-19-20(28-22-21(27-19)31-35-32-22)30-25-13-16-12-24-29-18(16)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,24,29)(H,26,27,31)(H,28,30,32)/b25-13+
InChIKeyTVKFPTGOELWLAI-DHRITJCHSA-N
MW469.47 g/mol
LogP3.77
Rot. Bonds8

About ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate

ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate (PubChem CID 135531679) has the molecular formula C23H19N9O3 and a molecular weight of 469.47 g/mol. Its IUPAC name is ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
PubChem CID135531679
Molecular FormulaC23H19N9O3
Molecular Weight469.47 g/mol
Exact Mass469.16
IUPAC Nameethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C23H19N9O3/c1-2-34-23(33)15-8-10-17(11-9-15)26-19-20(28-22-21(27-19)31-35-32-22)30-25-13-16-12-24-29-18(16)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,24,29)(H,26,27,31)(H,28,30,32)/b25-13+
InChIKeyTVKFPTGOELWLAI-DHRITJCHSA-N
XLogP3.77
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate (CID 135531679) is ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2cn[nH]c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The InChIKey is TVKFPTGOELWLAI-DHRITJCHSA-N. The full InChI is InChI=1S/C23H19N9O3/c1-2-34-23(33)15-8-10-17(11-9-15)26-19-20(28-22-21(27-19)31-35-32-22)30-25-13-16-12-24-29-18(16)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,24,29)(H,26,27,31)(H,28,30,32)/b25-13+.
What are the key properties of ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate has a molecular weight of 469.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate is sourced from PubChem (CID 135531679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).