N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C27H26F4N4O — CID 19451782

About N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19451782) has the molecular formula C27H26F4N4O and a molecular weight of 498.52 g/mol. Its IUPAC name is N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19451782
• Molecular Formula: C27H26F4N4O
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.20
• IUPAC Name: N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCC(C)c1ccc(C(CC)NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)cc1
• InChI: InChI=1S/C27H26F4N4O/c1-4-16(3)17-6-8-18(9-7-17)21(5-2)33-26(36)23-15-25-32-22(19-10-12-20(28)13-11-19)14-24(27(29,30)31)35(25)34-23/h6-16,21H,4-5H2,1-3H3,(H,33,36)
• InChIKey: HWUJYVVHYSEOOB-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19451782) is N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)F)n3n2)cc1.

What is the InChIKey of N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is HWUJYVVHYSEOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O/c1-4-16(3)17-6-8-18(9-7-17)21(5-2)33-26(36)23-15-25-32-22(19-10-12-20(28)13-11-19)14-24(27(29,30)31)35(25)34-23/h6-16,21H,4-5H2,1-3H3,(H,33,36).

What are the key properties of N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19451782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).