N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H16F5N5O5 — CID 19455854

About N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19455854) has the molecular formula C23H16F5N5O5 and a molecular weight of 537.40 g/mol. Its IUPAC name is N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19455854
• Molecular Formula: C23H16F5N5O5
• Molecular Weight: 537.40 g/mol
• Exact Mass: 537.11
• IUPAC Name: N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(Oc2cc(NC(=O)c3cc4nc(C)cc(C(F)(F)C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C23H16F5N5O5/c1-12-7-19(22(24,25)23(26,27)28)32-20(29-12)11-18(31-32)21(34)30-13-8-14(33(35)36)10-17(9-13)38-16-5-3-15(37-2)4-6-16/h3-11H,1-2H3,(H,30,34)
• InChIKey: XEHVJTBHVPULMT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.40
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19455854) is N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-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-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(Oc2cc(NC(=O)c3cc4nc(C)cc(C(F)(F)C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)cc1.

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

The InChIKey is XEHVJTBHVPULMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5O5/c1-12-7-19(22(24,25)23(26,27)28)32-20(29-12)11-18(31-32)21(34)30-13-8-14(33(35)36)10-17(9-13)38-16-5-3-15(37-2)4-6-16/h3-11H,1-2H3,(H,30,34).

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

N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 537.40 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19455854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).