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

C32H31F3N6O8S — CID 164537545

IUPACethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1-c1ccc(Oc3cccc(OC(F)(F)F)c3)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C32H31F3N6O8S/c1-2-47-31(42)30-29-28(37-40(30)21-10-12-22(13-11-21)48-23-6-5-7-24(20-23)49-32(33,34)35)26(14-15-36-29)38-16-18-39(19-17-38)50(45,46)27-9-4-3-8-25(27)41(43)44/h3-13,20,26,36H,2,14-19H2,1H3/t26-/m1/s1
InChIKeyLPNNUMKQIUHREN-AREMUKBSSA-N
MW716.70 g/mol
LogP5.51
Rot. Bonds10

About ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 164537545) has the molecular formula C32H31F3N6O8S and a molecular weight of 716.70 g/mol. Its IUPAC name is ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
PubChem CID164537545
Molecular FormulaC32H31F3N6O8S
Molecular Weight716.70 g/mol
Exact Mass716.19
IUPAC Nameethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1-c1ccc(Oc3cccc(OC(F)(F)F)c3)cc1)[C@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2
InChIInChI=1S/C32H31F3N6O8S/c1-2-47-31(42)30-29-28(37-40(30)21-10-12-22(13-11-21)48-23-6-5-7-24(20-23)49-32(33,34)35)26(14-15-36-29)38-16-18-39(19-17-38)50(45,46)27-9-4-3-8-25(27)41(43)44/h3-13,20,26,36H,2,14-19H2,1H3/t26-/m1/s1
InChIKeyLPNNUMKQIUHREN-AREMUKBSSA-N
XLogP5.51
TPSA158.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.70
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (CID 164537545) is ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1c2c(nn1-c1ccc(Oc3cccc(OC(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-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
The InChIKey is LPNNUMKQIUHREN-AREMUKBSSA-N. The full InChI is InChI=1S/C32H31F3N6O8S/c1-2-47-31(42)30-29-28(37-40(30)21-10-12-22(13-11-21)48-23-6-5-7-24(20-23)49-32(33,34)35)26(14-15-36-29)38-16-18-39(19-17-38)50(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-(trifluoromethoxy)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-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 716.70 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 164537545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).