ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

C32H31F3N6O7S — CID 164537665

About ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 164537665) has the molecular formula C32H31F3N6O7S and a molecular weight of 700.70 g/mol. Its IUPAC name is ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
• PubChem CID: 164537665
• Molecular Formula: C32H31F3N6O7S
• Molecular Weight: 700.70 g/mol
• Exact Mass: 700.19
• IUPAC Name: ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c2c(nn1-c1ccc(Oc3cccc(C(F)(F)F)c3)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
• InChI: InChI=1S/C32H31F3N6O7S/c1-2-47-31(42)30-29-28(37-40(30)22-10-12-23(13-11-22)48-24-7-5-6-21(20-24)32(33,34)35)26(14-15-36-29)38-16-18-39(19-17-38)49(45,46)27-9-4-3-8-25(27)41(43)44/h3-13,20,26,36H,2,14-19H2,1H3/t26-/m1/s1
• InChIKey: KOLKGXAOWYCLAQ-AREMUKBSSA-N
• XLogP: 5.63
• TPSA: 149.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The IUPAC name of ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (CID 164537665) is ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

What is the SMILES notation for ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The canonical SMILES for ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1c2c(nn1-c1ccc(Oc3cccc(C(F)(F)F)c3)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2.

What is the InChIKey of ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The InChIKey is KOLKGXAOWYCLAQ-AREMUKBSSA-N. The full InChI is InChI=1S/C32H31F3N6O7S/c1-2-47-31(42)30-29-28(37-40(30)22-10-12-23(13-11-22)48-24-7-5-6-21(20-24)32(33,34)35)26(14-15-36-29)38-16-18-39(19-17-38)49(45,46)27-9-4-3-8-25(27)41(43)44/h3-13,20,26,36H,2,14-19H2,1H3/t26-/m1/s1.

What are the key properties of ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 700.70 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 164537665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).