4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid

C18H15N7O3 — CID 101183885

About 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid

4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid (PubChem CID 101183885) has the molecular formula C18H15N7O3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid
• PubChem CID: 101183885
• Molecular Formula: C18H15N7O3
• Molecular Weight: 377.36 g/mol
• Exact Mass: 377.12
• IUPAC Name: 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid
• SMILES: Cc1ccc(Nc2nc3nonc3nc2NNc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C18H15N7O3/c1-10-2-6-12(7-3-10)19-14-15(21-17-16(20-14)24-28-25-17)23-22-13-8-4-11(5-9-13)18(26)27/h2-9,22H,1H3,(H,26,27)(H,19,20,24)(H,21,23,25)
• InChIKey: NXCFAFDGSUVCHR-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 138.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.36
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid?

The IUPAC name of 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid (CID 101183885) is 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid.

What is the SMILES notation for 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid?

The canonical SMILES for 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid is Cc1ccc(Nc2nc3nonc3nc2NNc2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid?

The InChIKey is NXCFAFDGSUVCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O3/c1-10-2-6-12(7-3-10)19-14-15(21-17-16(20-14)24-28-25-17)23-22-13-8-4-11(5-9-13)18(26)27/h2-9,22H,1H3,(H,26,27)(H,19,20,24)(H,21,23,25).

What are the key properties of 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid?

4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid has a molecular weight of 377.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(4-methylanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinyl]benzoic acid is sourced from PubChem (CID 101183885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).