5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

C22H17N7O6 — CID 143344744

About 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide

5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (PubChem CID 143344744) has the molecular formula C22H17N7O6 and a molecular weight of 475.42 g/mol. Its IUPAC name is 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.

Molecular Properties

• Compound Name: 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
• PubChem CID: 143344744
• Molecular Formula: C22H17N7O6
• Molecular Weight: 475.42 g/mol
• Exact Mass: 475.12
• IUPAC Name: 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
• SMILES: Cc1c(NCc2cccc(CNC(=O)c3cc(C(=O)N=O)n4ncc(C(N)=O)c4n3)c2)c(=O)c1=O
• InChI: InChI=1S/C22H17N7O6/c1-10-16(18(31)17(10)30)24-7-11-3-2-4-12(5-11)8-25-21(33)14-6-15(22(34)28-35)29-20(27-14)13(9-26-29)19(23)32/h2-6,9,24H,7-8H2,1H3,(H2,23,32)(H,25,33)
• InChIKey: CTTILWSCNJHRKO-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 195.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.42
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	3
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 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?

The IUPAC name of 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide (CID 143344744) is 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide.

What is the SMILES notation for 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?

The canonical SMILES for 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is Cc1c(NCc2cccc(CNC(=O)c3cc(C(=O)N=O)n4ncc(C(N)=O)c4n3)c2)c(=O)c1=O.

What is the InChIKey of 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?

The InChIKey is CTTILWSCNJHRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O6/c1-10-16(18(31)17(10)30)24-7-11-3-2-4-12(5-11)8-25-21(33)14-6-15(22(34)28-35)29-20(27-14)13(9-26-29)19(23)32/h2-6,9,24H,7-8H2,1H3,(H2,23,32)(H,25,33).

What are the key properties of 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide?

5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide has a molecular weight of 475.42 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[[3-[[(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-7-N-oxopyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide is sourced from PubChem (CID 143344744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).