3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C28H21BrF3N5O4S — CID 3107101

About 3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3107101) has the molecular formula C28H21BrF3N5O4S and a molecular weight of 660.47 g/mol. Its IUPAC name is 3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 3107101
• Molecular Formula: C28H21BrF3N5O4S
• Molecular Weight: 660.47 g/mol
• Exact Mass: 659.04
• IUPAC Name: 3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3nn4c(C(F)(F)F)cc(-c5cccs5)nc4c3Br)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C28H21BrF3N5O4S/c1-14(2)19-7-6-15(3)9-21(19)41-18-11-16(10-17(12-18)37(39)40)33-27(38)25-24(29)26-34-20(22-5-4-8-42-22)13-23(28(30,31)32)36(26)35-25/h4-14H,1-3H3,(H,33,38)
• InChIKey: YBDJHGGEBIFUGK-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.47
LogP ≤ 5	8.62
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'}

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3107101) is 3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for 3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc(C(C)C)c(Oc2cc(NC(=O)c3nn4c(C(F)(F)F)cc(-c5cccs5)nc4c3Br)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is YBDJHGGEBIFUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrF3N5O4S/c1-14(2)19-7-6-15(3)9-21(19)41-18-11-16(10-17(12-18)37(39)40)33-27(38)25-24(29)26-34-20(22-5-4-8-42-22)13-23(28(30,31)32)36(26)35-25/h4-14H,1-3H3,(H,33,38).

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

3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 660.47 g/mol, XLogP of 8.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3107101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).