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

C17H13N5O2 — CID 146200576

IUPAC5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
SMILESCc1ccc(-c2cccc(Nc3nc4nonc4[nH]c3=O)c2)cc1
InChIInChI=1S/C17H13N5O2/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)18-16-17(23)20-15-14(19-16)21-24-22-15/h2-9H,1H3,(H,18,19,21)(H,20,22,23)
InChIKeyONRQWCMQFKUDKQ-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.03
Rot. Bonds3

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

5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one (PubChem CID 146200576) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one.

Molecular Properties

Compound Name5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
PubChem CID146200576
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one
SMILESCc1ccc(-c2cccc(Nc3nc4nonc4[nH]c3=O)c2)cc1
InChIInChI=1S/C17H13N5O2/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)18-16-17(23)20-15-14(19-16)21-24-22-15/h2-9H,1H3,(H,18,19,21)(H,20,22,23)
InChIKeyONRQWCMQFKUDKQ-UHFFFAOYSA-N
XLogP3.03
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The IUPAC name of 5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one (CID 146200576) is 5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one.
What is the SMILES notation for 5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The canonical SMILES for 5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one is Cc1ccc(-c2cccc(Nc3nc4nonc4[nH]c3=O)c2)cc1.
What is the InChIKey of 5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
The InChIKey is ONRQWCMQFKUDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)18-16-17(23)20-15-14(19-16)21-24-22-15/h2-9H,1H3,(H,18,19,21)(H,20,22,23).
What are the key properties of 5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one?
5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one has a molecular weight of 319.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylphenyl)anilino]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-one is sourced from PubChem (CID 146200576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).