N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H16F3N5O5S — CID 19453667

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

N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19453667) has the molecular formula C25H16F3N5O5S and a molecular weight of 555.49 g/mol. Its IUPAC name is N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19453667
• Molecular Formula: C25H16F3N5O5S
• Molecular Weight: 555.49 g/mol
• Exact Mass: 555.08
• IUPAC Name: N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(Oc2cc(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H16F3N5O5S/c1-37-16-4-6-17(7-5-16)38-18-10-14(9-15(11-18)33(35)36)29-24(34)20-13-23-30-19(21-3-2-8-39-21)12-22(25(26,27)28)32(23)31-20/h2-13H,1H3,(H,29,34)
• InChIKey: HXGVASLRXLNVDU-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19453667) is N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(Oc2cc(NC(=O)c3cc4nc(-c5cccs5)cc(C(F)(F)F)n4n3)cc([N+](=O)[O-])c2)cc1.

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

The InChIKey is HXGVASLRXLNVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O5S/c1-37-16-4-6-17(7-5-16)38-18-10-14(9-15(11-18)33(35)36)29-24(34)20-13-23-30-19(21-3-2-8-39-21)12-22(25(26,27)28)32(23)31-20/h2-13H,1H3,(H,29,34).

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

N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 555.49 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19453667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).