3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride

C22H16Cl2FN7O4 — CID 161045231

About 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride

3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride (PubChem CID 161045231) has the molecular formula C22H16Cl2FN7O4 and a molecular weight of 532.32 g/mol. Its IUPAC name is 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride.

Molecular Properties

• Compound Name: 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
• PubChem CID: 161045231
• Molecular Formula: C22H16Cl2FN7O4
• Molecular Weight: 532.32 g/mol
• Exact Mass: 531.06
• IUPAC Name: 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
• SMILES: Cn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(N)n[nH]c34)cc21.O=C(Cl)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C15H13N7O3.C7H3Cl2FO/c1-22-8-4-7(2-3-9(8)25-15(22)24)5-17-14(23)12-10-11(18-6-19-12)13(16)21-20-10;8-5-3-4(7(9)11)1-2-6(5)10/h2-4,6H,5H2,1H3,(H,17,23)(H3,16,20,21);1-3H
• InChIKey: UBKMRJZRIDYSLS-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 161.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.32
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride?

The IUPAC name of 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride (CID 161045231) is 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride.

What is the SMILES notation for 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride?

The canonical SMILES for 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride is Cn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(N)n[nH]c34)cc21.O=C(Cl)c1ccc(F)c(Cl)c1.

What is the InChIKey of 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride?

The InChIKey is UBKMRJZRIDYSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O3.C7H3Cl2FO/c1-22-8-4-7(2-3-9(8)25-15(22)24)5-17-14(23)12-10-11(18-6-19-12)13(16)21-20-10;8-5-3-4(7(9)11)1-2-6(5)10/h2-4,6H,5H2,1H3,(H,17,23)(H3,16,20,21);1-3H.

What are the key properties of 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride?

3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride has a molecular weight of 532.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride is sourced from PubChem (CID 161045231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).