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

C32H31F3N6O8S — CID 164537504

IUPACethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1-c1ccc(Oc3ccccc3OC(F)(F)F)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)21-11-13-22(14-12-21)48-25-8-4-5-9-26(25)49-32(33,34)35)24(15-16-36-29)38-17-19-39(20-18-38)50(45,46)27-10-6-3-7-23(27)41(43)44/h3-14,24,36H,2,15-20H2,1H3/t24-/m0/s1
InChIKeyHWUCYIPDPRPNTG-DEOSSOPVSA-N
MW716.70 g/mol
LogP5.51
Rot. Bonds10

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

ethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 164537504) has the molecular formula C32H31F3N6O8S and a molecular weight of 716.70 g/mol. Its IUPAC name is ethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
PubChem CID164537504
Molecular FormulaC32H31F3N6O8S
Molecular Weight716.70 g/mol
Exact Mass716.19
IUPAC Nameethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1-c1ccc(Oc3ccccc3OC(F)(F)F)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)21-11-13-22(14-12-21)48-25-8-4-5-9-26(25)49-32(33,34)35)24(15-16-36-29)38-17-19-39(20-18-38)50(45,46)27-10-6-3-7-23(27)41(43)44/h3-14,24,36H,2,15-20H2,1H3/t24-/m0/s1
InChIKeyHWUCYIPDPRPNTG-DEOSSOPVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (CID 164537504) is ethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1c2c(nn1-c1ccc(Oc3ccccc3OC(F)(F)F)cc1)[C@@H](N1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)CCN2.
What is the InChIKey of ethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
The InChIKey is HWUCYIPDPRPNTG-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H31F3N6O8S/c1-2-47-31(42)30-29-28(37-40(30)21-11-13-22(14-12-21)48-25-8-4-5-9-26(25)49-32(33,34)35)24(15-16-36-29)38-17-19-39(20-18-38)50(45,46)27-10-6-3-7-23(27)41(43)44/h3-14,24,36H,2,15-20H2,1H3/t24-/m0/s1.
What are the key properties of ethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?
ethyl (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(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 (7S)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[2-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 164537504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).