5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one

C16H19N5O2 — CID 146200456

IUPAC5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
SMILESCCCCCCc1ccc(Nc2nc3nonc3[nH]c2=O)cc1
InChIInChI=1S/C16H19N5O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)17-15-16(22)19-14-13(18-15)20-23-21-14/h7-10H,2-6H2,1H3,(H,17,18,20)(H,19,21,22)
InChIKeyGBIFFMYAZHVFPD-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.17
Rot. Bonds7

About 5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one

5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one (PubChem CID 146200456) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one.

Molecular Properties

Compound Name5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
PubChem CID146200456
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
SMILESCCCCCCc1ccc(Nc2nc3nonc3[nH]c2=O)cc1
InChIInChI=1S/C16H19N5O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)17-15-16(22)19-14-13(18-15)20-23-21-14/h7-10H,2-6H2,1H3,(H,17,18,20)(H,19,21,22)
InChIKeyGBIFFMYAZHVFPD-UHFFFAOYSA-N
XLogP3.17
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The IUPAC name of 5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one (CID 146200456) is 5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one.
What is the SMILES notation for 5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The canonical SMILES for 5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one is CCCCCCc1ccc(Nc2nc3nonc3[nH]c2=O)cc1.
What is the InChIKey of 5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The InChIKey is GBIFFMYAZHVFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)17-15-16(22)19-14-13(18-15)20-23-21-14/h7-10H,2-6H2,1H3,(H,17,18,20)(H,19,21,22).
What are the key properties of 5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one has a molecular weight of 313.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one is sourced from PubChem (CID 146200456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).