2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid

C19H15N7O5 — CID 91239261

About 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid

2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid (PubChem CID 91239261) has the molecular formula C19H15N7O5 and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid
• PubChem CID: 91239261
• Molecular Formula: C19H15N7O5
• Molecular Weight: 421.37 g/mol
• Exact Mass: 421.11
• IUPAC Name: 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid
• SMILES: Nc1c(NCc2cccc(CNC(=O)c3nc(C(=O)O)n4nccc4n3)c2)c(=O)c1=O
• InChI: InChI=1S/C19H15N7O5/c20-12-13(15(28)14(12)27)21-7-9-2-1-3-10(6-9)8-22-18(29)16-24-11-4-5-23-26(11)17(25-16)19(30)31/h1-6,21H,7-8,20H2,(H,22,29)(H,30,31)
• InChIKey: LXKOGPGTCMZVSK-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 181.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.37
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid?

The IUPAC name of 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid (CID 91239261) is 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid.

What is the SMILES notation for 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid?

The canonical SMILES for 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid is Nc1c(NCc2cccc(CNC(=O)c3nc(C(=O)O)n4nccc4n3)c2)c(=O)c1=O.

What is the InChIKey of 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid?

The InChIKey is LXKOGPGTCMZVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O5/c20-12-13(15(28)14(12)27)21-7-9-2-1-3-10(6-9)8-22-18(29)16-24-11-4-5-23-26(11)17(25-16)19(30)31/h1-6,21H,7-8,20H2,(H,22,29)(H,30,31).

What are the key properties of 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid?

2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid has a molecular weight of 421.37 g/mol, XLogP of -0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-4-carboxylic acid is sourced from PubChem (CID 91239261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).