3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C21H19ClN6O6 — CID 157258488

About 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 157258488) has the molecular formula C21H19ClN6O6 and a molecular weight of 486.87 g/mol. Its IUPAC name is 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 157258488
• Molecular Formula: C21H19ClN6O6
• Molecular Weight: 486.87 g/mol
• Exact Mass: 486.11
• IUPAC Name: 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: COC(=O)c1cc(C(=O)O)nc2ccnn12.Nc1c(NCc2cccc(CNCl)c2)c(=O)c1=O
• InChI: InChI=1S/C12H12ClN3O2.C9H7N3O4/c13-16-6-8-3-1-2-7(4-8)5-15-10-9(14)11(17)12(10)18;1-16-9(15)6-4-5(8(13)14)11-7-2-3-10-12(6)7/h1-4,15-16H,5-6,14H2;2-4H,1H3,(H,13,14)
• InChIKey: AXEDMYVXZLYNNZ-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 178.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.87
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The IUPAC name of 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 157258488) is 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The canonical SMILES for 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is COC(=O)c1cc(C(=O)O)nc2ccnn12.Nc1c(NCc2cccc(CNCl)c2)c(=O)c1=O.

What is the InChIKey of 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The InChIKey is AXEDMYVXZLYNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2.C9H7N3O4/c13-16-6-8-3-1-2-7(4-8)5-15-10-9(14)11(17)12(10)18;1-16-9(15)6-4-5(8(13)14)11-7-2-3-10-12(6)7/h1-4,15-16H,5-6,14H2;2-4H,1H3,(H,13,14).

What are the key properties of 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 486.87 g/mol, XLogP of 0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[3-[(chloroamino)methyl]phenyl]methylamino]cyclobut-3-ene-1,2-dione;7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157258488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).