N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H18BrF5N6O — CID 19455856

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19455856) has the molecular formula C22H18BrF5N6O and a molecular weight of 557.32 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19455856
• Molecular Formula: C22H18BrF5N6O
• Molecular Weight: 557.32 g/mol
• Exact Mass: 556.06
• IUPAC Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1cc(C(F)(F)C(F)(F)F)n2nc(C(=O)Nc3cccc(Cn4nc(C)c(Br)c4C)c3)cc2n1
• InChI: InChI=1S/C22H18BrF5N6O/c1-11-7-17(21(24,25)22(26,27)28)34-18(29-11)9-16(32-34)20(35)30-15-6-4-5-14(8-15)10-33-13(3)19(23)12(2)31-33/h4-9H,10H2,1-3H3,(H,30,35)
• InChIKey: OPVBZQZYWSTYSE-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.32
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19455856) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)(F)C(F)(F)F)n2nc(C(=O)Nc3cccc(Cn4nc(C)c(Br)c4C)c3)cc2n1.

What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is OPVBZQZYWSTYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF5N6O/c1-11-7-17(21(24,25)22(26,27)28)34-18(29-11)9-16(32-34)20(35)30-15-6-4-5-14(8-15)10-33-13(3)19(23)12(2)31-33/h4-9H,10H2,1-3H3,(H,30,35).

What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 557.32 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19455856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).