ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C23H18BrFN6O4 — CID 118233407

About ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 118233407) has the molecular formula C23H18BrFN6O4 and a molecular weight of 541.34 g/mol. Its IUPAC name is ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 118233407
• Molecular Formula: C23H18BrFN6O4
• Molecular Weight: 541.34 g/mol
• Exact Mass: 540.06
• IUPAC Name: ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1(C)C(=O)Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc(Br)c21
• InChI: InChI=1S/C23H18BrFN6O4/c1-3-34-22(33)23(2)17-18(24)26-19(27-20(17)28-21(23)32)15-10-16(14-8-9-35-30-14)31(29-15)11-12-6-4-5-7-13(12)25/h4-10H,3,11H2,1-2H3,(H,26,27,28,32)
• InChIKey: NKHPRNIXPIROHG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 125.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.34
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 118233407) is ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)C1(C)C(=O)Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc(Br)c21.

What is the InChIKey of ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is NKHPRNIXPIROHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN6O4/c1-3-34-22(33)23(2)17-18(24)26-19(27-20(17)28-21(23)32)15-10-16(14-8-9-35-30-14)31(29-15)11-12-6-4-5-7-13(12)25/h4-10H,3,11H2,1-2H3,(H,26,27,28,32).

What are the key properties of ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 541.34 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-bromo-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 118233407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).