5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H20F5N5O4 — CID 19455850

About 5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19455850) has the molecular formula C25H20F5N5O4 and a molecular weight of 549.46 g/mol. Its IUPAC name is 5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19455850
• Molecular Formula: C25H20F5N5O4
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.14
• IUPAC Name: 5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3cc4nc(C)cc(C(F)(F)C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C25H20F5N5O4/c1-12-5-13(2)15(4)20(6-12)39-18-9-16(8-17(10-18)35(37)38)32-23(36)19-11-22-31-14(3)7-21(34(22)33-19)24(26,27)25(28,29)30/h5-11H,1-4H3,(H,32,36)
• InChIKey: VYUZXEFJCVKGAU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19455850) is 5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for 5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3cc4nc(C)cc(C(F)(F)C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is VYUZXEFJCVKGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N5O4/c1-12-5-13(2)15(4)20(6-12)39-18-9-16(8-17(10-18)35(37)38)32-23(36)19-11-22-31-14(3)7-21(34(22)33-19)24(26,27)25(28,29)30/h5-11H,1-4H3,(H,32,36).

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

5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 549.46 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19455850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).