[3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate

C20H20Cl2F3N3O4S — CID 76588853

IUPAC[3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCn1ncc2c1CCC(N1CCC(Cc3c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc3Cl)C1=O)C2
InChIInChI=1S/C20H20Cl2F3N3O4S/c1-27-18-3-2-13(6-12(18)10-26-27)28-5-4-11(19(28)29)7-15-16(21)8-14(9-17(15)22)32-33(30,31)20(23,24)25/h8-11,13H,2-7H2,1H3
InChIKeyGSVSKRHRDBPFER-UHFFFAOYSA-N
MW526.36 g/mol
LogP3.90
Rot. Bonds5

About [3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate

[3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 76588853) has the molecular formula C20H20Cl2F3N3O4S and a molecular weight of 526.36 g/mol. Its IUPAC name is [3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID76588853
Molecular FormulaC20H20Cl2F3N3O4S
Molecular Weight526.36 g/mol
Exact Mass525.05
IUPAC Name[3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
SMILESCn1ncc2c1CCC(N1CCC(Cc3c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc3Cl)C1=O)C2
InChIInChI=1S/C20H20Cl2F3N3O4S/c1-27-18-3-2-13(6-12(18)10-26-27)28-5-4-11(19(28)29)7-15-16(21)8-14(9-17(15)22)32-33(30,31)20(23,24)25/h8-11,13H,2-7H2,1H3
InChIKeyGSVSKRHRDBPFER-UHFFFAOYSA-N
XLogP3.90
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate (CID 76588853) is [3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate is Cn1ncc2c1CCC(N1CCC(Cc3c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc3Cl)C1=O)C2.
What is the InChIKey of [3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is GSVSKRHRDBPFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3N3O4S/c1-27-18-3-2-13(6-12(18)10-26-27)28-5-4-11(19(28)29)7-15-16(21)8-14(9-17(15)22)32-33(30,31)20(23,24)25/h8-11,13H,2-7H2,1H3.
What are the key properties of [3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate?
[3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 526.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[[1-(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)-2-oxopyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 76588853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).