5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H19ClF3N7O — CID 19466368

About 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19466368) has the molecular formula C21H19ClF3N7O and a molecular weight of 477.88 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19466368
• Molecular Formula: C21H19ClF3N7O
• Molecular Weight: 477.88 g/mol
• Exact Mass: 477.13
• IUPAC Name: 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3ncn(Cc4cccc(Cl)c4)n3)cc2n1
• InChI: InChI=1S/C21H19ClF3N7O/c1-20(2,3)15-9-16(21(23,24)25)32-17(27-15)8-14(29-32)18(33)28-19-26-11-31(30-19)10-12-5-4-6-13(22)7-12/h4-9,11H,10H2,1-3H3,(H,28,30,33)
• InChIKey: BEMJPRDMLXNGEM-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 90.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.88
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19466368) is 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)(C)c1cc(C(F)(F)F)n2nc(C(=O)Nc3ncn(Cc4cccc(Cl)c4)n3)cc2n1.

What is the InChIKey of 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is BEMJPRDMLXNGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N7O/c1-20(2,3)15-9-16(21(23,24)25)32-17(27-15)8-14(29-32)18(33)28-19-26-11-31(30-19)10-12-5-4-6-13(22)7-12/h4-9,11H,10H2,1-3H3,(H,28,30,33).

What are the key properties of 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 477.88 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19466368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).