3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C20H16ClFN6O7 — CID 159644993

About 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 159644993) has the molecular formula C20H16ClFN6O7 and a molecular weight of 506.83 g/mol. Its IUPAC name is 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 159644993
• Molecular Formula: C20H16ClFN6O7
• Molecular Weight: 506.83 g/mol
• Exact Mass: 506.08
• IUPAC Name: 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: COC(=O)c1cc(C(=O)O)nc2cc(=O)[nH]n12.Nc1c(Nc2cc(CNCl)ccc2F)c(=O)c1=O
• InChI: InChI=1S/C11H9ClFN3O2.C9H7N3O5/c12-15-4-5-1-2-6(13)7(3-5)16-9-8(14)10(17)11(9)18;1-17-9(16)5-2-4(8(14)15)10-6-3-7(13)11-12(5)6/h1-3,15-16H,4,14H2;2-3H,1H3,(H,11,13)(H,14,15)
• InChIKey: MQVOAYRMABHVCL-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 197.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.83
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
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-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The IUPAC name of 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 159644993) is 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The canonical SMILES for 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is COC(=O)c1cc(C(=O)O)nc2cc(=O)[nH]n12.Nc1c(Nc2cc(CNCl)ccc2F)c(=O)c1=O.

What is the InChIKey of 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

The InChIKey is MQVOAYRMABHVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2.C9H7N3O5/c12-15-4-5-1-2-6(13)7(3-5)16-9-8(14)10(17)11(9)18;1-17-9(16)5-2-4(8(14)15)10-6-3-7(13)11-12(5)6/h1-3,15-16H,4,14H2;2-3H,1H3,(H,11,13)(H,14,15).

What are the key properties of 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?

3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 506.83 g/mol, XLogP of 0.50, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[5-[(chloroamino)methyl]-2-fluoroanilino]cyclobut-3-ene-1,2-dione;7-methoxycarbonyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159644993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).