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

C15H17N5O2 — CID 146200606

IUPAC5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
SMILESCCCCCc1ccc(Nc2nc3nonc3[nH]c2=O)cc1
InChIInChI=1S/C15H17N5O2/c1-2-3-4-5-10-6-8-11(9-7-10)16-14-15(21)18-13-12(17-14)19-22-20-13/h6-9H,2-5H2,1H3,(H,16,17,19)(H,18,20,21)
InChIKeyBCLXULVZLCRBQY-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.78
Rot. Bonds6

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

5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one (PubChem CID 146200606) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one.

Molecular Properties

Compound Name5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
PubChem CID146200606
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
SMILESCCCCCc1ccc(Nc2nc3nonc3[nH]c2=O)cc1
InChIInChI=1S/C15H17N5O2/c1-2-3-4-5-10-6-8-11(9-7-10)16-14-15(21)18-13-12(17-14)19-22-20-13/h6-9H,2-5H2,1H3,(H,16,17,19)(H,18,20,21)
InChIKeyBCLXULVZLCRBQY-UHFFFAOYSA-N
XLogP2.78
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.78
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-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The IUPAC name of 5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one (CID 146200606) is 5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one.
What is the SMILES notation for 5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The canonical SMILES for 5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one is CCCCCc1ccc(Nc2nc3nonc3[nH]c2=O)cc1.
What is the InChIKey of 5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The InChIKey is BCLXULVZLCRBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-2-3-4-5-10-6-8-11(9-7-10)16-14-15(21)18-13-12(17-14)19-22-20-13/h6-9H,2-5H2,1H3,(H,16,17,19)(H,18,20,21).
What are the key properties of 5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one has a molecular weight of 299.33 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentylanilino)-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one is sourced from PubChem (CID 146200606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).