3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C15H15Br2F3N4O3 — CID 135456838

About 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135456838) has the molecular formula C15H15Br2F3N4O3 and a molecular weight of 516.11 g/mol. Its IUPAC name is 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 135456838
• Molecular Formula: C15H15Br2F3N4O3
• Molecular Weight: 516.11 g/mol
• Exact Mass: 513.95
• IUPAC Name: 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COCCNC(=O)c1nn2c(c1Br)NC(c1ccc(Br)o1)CC2C(F)(F)F
• InChI: InChI=1S/C15H15Br2F3N4O3/c1-26-5-4-21-14(25)12-11(17)13-22-7(8-2-3-10(16)27-8)6-9(15(18,19)20)24(13)23-12/h2-3,7,9,22H,4-6H2,1H3,(H,21,25)
• InChIKey: LWOMMYRSQGRSIZ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 81.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.11
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135456838) is 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COCCNC(=O)c1nn2c(c1Br)NC(c1ccc(Br)o1)CC2C(F)(F)F.

What is the InChIKey of 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is LWOMMYRSQGRSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2F3N4O3/c1-26-5-4-21-14(25)12-11(17)13-22-7(8-2-3-10(16)27-8)6-9(15(18,19)20)24(13)23-12/h2-3,7,9,22H,4-6H2,1H3,(H,21,25).

What are the key properties of 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 516.11 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(5-bromofuran-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135456838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).