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

C23H19Br2F3N6O3 — CID 4546660

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

3-bromo-5-(5-bromofuran-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4546660) has the molecular formula C23H19Br2F3N6O3 and a molecular weight of 644.25 g/mol. Its IUPAC name is 3-bromo-5-(5-bromofuran-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 4546660
• Molecular Formula: C23H19Br2F3N6O3
• Molecular Weight: 644.25 g/mol
• Exact Mass: 641.98
• IUPAC Name: 3-bromo-5-(5-bromofuran-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1c(NC(=O)c2nn3c(c2Br)NC(c2ccc(Br)o2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C23H19Br2F3N6O3/c1-11-18(22(36)34(32(11)2)12-6-4-3-5-7-12)30-21(35)19-17(25)20-29-13(14-8-9-16(24)37-14)10-15(23(26,27)28)33(20)31-19/h3-9,13,15,29H,10H2,1-2H3,(H,30,35)
• InChIKey: DXTOSGWBCHBHBU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.25
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(5-bromofuran-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4546660) is 3-bromo-5-(5-bromofuran-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1c(NC(=O)c2nn3c(c2Br)NC(c2ccc(Br)o2)CC3C(F)(F)F)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is DXTOSGWBCHBHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2F3N6O3/c1-11-18(22(36)34(32(11)2)12-6-4-3-5-7-12)30-21(35)19-17(25)20-29-13(14-8-9-16(24)37-14)10-15(23(26,27)28)33(20)31-19/h3-9,13,15,29H,10H2,1-2H3,(H,30,35).

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

3-bromo-5-(5-bromofuran-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 644.25 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(5-bromofuran-2-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4546660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).