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

C21H17N7O4 — CID 85033706

IUPACethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nonc3nc2NN=Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H17N7O4/c1-2-31-21(30)15-7-9-16(10-8-15)23-17-18(25-20-19(24-17)27-32-28-20)26-22-11-13-3-5-14(12-29)6-4-13/h3-12H,2H2,1H3,(H,23,24,27)(H,25,26,28)
InChIKeyQVFDDYXVWSQTAS-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.19
Rot. Bonds8

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

ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate (PubChem CID 85033706) has the molecular formula C21H17N7O4 and a molecular weight of 431.41 g/mol. Its IUPAC name is ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
PubChem CID85033706
Molecular FormulaC21H17N7O4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Nameethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc3nonc3nc2NN=Cc2ccc(C=O)cc2)cc1
InChIInChI=1S/C21H17N7O4/c1-2-31-21(30)15-7-9-16(10-8-15)23-17-18(25-20-19(24-17)27-32-28-20)26-22-11-13-3-5-14(12-29)6-4-13/h3-12H,2H2,1H3,(H,23,24,27)(H,25,26,28)
InChIKeyQVFDDYXVWSQTAS-UHFFFAOYSA-N
XLogP3.19
TPSA144.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6322795
4-[(Z)-[[5-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]hydrazinylidene]methyl]phenol
CID 135958634
ethyl 4-[[12-(2-ethoxy-2-oxoethyl)-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-yl]amino]benzoate
CID 5160274
ethyl 2-[(2Z)-2-[(4-ethoxycarbonylphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 124748851
ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945
4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135536213
5-N,6-N-bis(4-ethylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 155560200
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
ethyl 4-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 91124666
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618
5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6871945
ethyl 4-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 5346349

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate (CID 85033706) is ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc3nonc3nc2NN=Cc2ccc(C=O)cc2)cc1.
What is the InChIKey of ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
The InChIKey is QVFDDYXVWSQTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O4/c1-2-31-21(30)15-7-9-16(10-8-15)23-17-18(25-20-19(24-17)27-32-28-20)26-22-11-13-3-5-14(12-29)6-4-13/h3-12H,2H2,1H3,(H,23,24,27)(H,25,26,28).
What are the key properties of ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate?
ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate has a molecular weight of 431.41 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[2-[(4-formylphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]amino]benzoate is sourced from PubChem (CID 85033706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).