3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride

C23H17Cl3FN7O4 — CID 158015491

About 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride

3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride (PubChem CID 158015491) has the molecular formula C23H17Cl3FN7O4 and a molecular weight of 580.79 g/mol. Its IUPAC name is 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride.

Molecular Properties

• Compound Name: 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
• PubChem CID: 158015491
• Molecular Formula: C23H17Cl3FN7O4
• Molecular Weight: 580.79 g/mol
• Exact Mass: 579.04
• IUPAC Name: 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
• SMILES: Cn1nc2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc2c1NCl.O=C(Cl)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C16H14ClN7O3.C7H3Cl2FO/c1-24-15(22-17)13-12(23-24)14(20-7-19-13)16(26)18-5-8-2-3-10-9(4-8)21-11(25)6-27-10;8-5-3-4(7(9)11)1-2-6(5)10/h2-4,7,22H,5-6H2,1H3,(H,18,26)(H,21,25);1-3H
• InChIKey: FFKILBPEICFNSQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.79
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride?

The IUPAC name of 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride (CID 158015491) is 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride.

What is the SMILES notation for 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride?

The canonical SMILES for 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride is Cn1nc2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc2c1NCl.O=C(Cl)c1ccc(F)c(Cl)c1.

What is the InChIKey of 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride?

The InChIKey is FFKILBPEICFNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O3.C7H3Cl2FO/c1-24-15(22-17)13-12(23-24)14(20-7-19-13)16(26)18-5-8-2-3-10-9(4-8)21-11(25)6-27-10;8-5-3-4(7(9)11)1-2-6(5)10/h2-4,7,22H,5-6H2,1H3,(H,18,26)(H,21,25);1-3H.

What are the key properties of 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride?

3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride has a molecular weight of 580.79 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride is sourced from PubChem (CID 158015491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).