5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H18BrF3N6O2 — CID 1220867

About 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1220867) has the molecular formula C25H18BrF3N6O2 and a molecular weight of 571.36 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1220867
• Molecular Formula: C25H18BrF3N6O2
• Molecular Weight: 571.36 g/mol
• Exact Mass: 570.06
• IUPAC Name: 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1c(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C25H18BrF3N6O2/c1-14-22(24(37)35(33(14)2)17-6-4-3-5-7-17)31-23(36)19-13-21-30-18(15-8-10-16(26)11-9-15)12-20(25(27,28)29)34(21)32-19/h3-13H,1-2H3,(H,31,36)
• InChIKey: AVYFASKSATVCEF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.36
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1220867) is 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1c(NC(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is AVYFASKSATVCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF3N6O2/c1-14-22(24(37)35(33(14)2)17-6-4-3-5-7-17)31-23(36)19-13-21-30-18(15-8-10-16(26)11-9-15)12-20(25(27,28)29)34(21)32-19/h3-13H,1-2H3,(H,31,36).

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

5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 571.36 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1220867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).