3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C24H16BrF4N5O4S — CID 3915576

About 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3915576) has the molecular formula C24H16BrF4N5O4S and a molecular weight of 626.39 g/mol. Its IUPAC name is 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 3915576
• Molecular Formula: C24H16BrF4N5O4S
• Molecular Weight: 626.39 g/mol
• Exact Mass: 625.00
• IUPAC Name: 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F
• InChI: InChI=1S/C24H16BrF4N5O4S/c25-20-21(32-33-19(24(27,28)29)11-17(31-22(20)33)18-2-1-7-39-18)23(35)30-13-8-14(34(36)37)10-16(9-13)38-15-5-3-12(26)4-6-15/h1-10,17,19,31H,11H2,(H,30,35)
• InChIKey: WXELPYPMLCMPQP-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 111.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.39
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
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-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3915576) is 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F.

What is the InChIKey of 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is WXELPYPMLCMPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrF4N5O4S/c25-20-21(32-33-19(24(27,28)29)11-17(31-22(20)33)18-2-1-7-39-18)23(35)30-13-8-14(34(36)37)10-16(9-13)38-15-5-3-12(26)4-6-15/h1-10,17,19,31H,11H2,(H,30,35).

What are the key properties of 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 626.39 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3915576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).