(3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one

C21H21Cl2F6N3O6S2 — CID 143567973

IUPAC(3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one
SMILESCCc1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl.O=C1CCCN1C1CCc2nn(S(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C12H14F3N3O3S.C9H7Cl2F3O3S/c13-12(14,15)22(20,21)18-7-8-6-9(3-4-10(8)16-18)17-5-1-2-11(17)19;1-2-6-7(10)3-5(4-8(6)11)17-18(15,16)9(12,13)14/h7,9H,1-6H2;3-4H,2H2,1H3
InChIKeyQGQIWNDTIXMXSK-UHFFFAOYSA-N
MW660.44 g/mol
LogP4.84
Rot. Bonds5

About (3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one

(3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one (PubChem CID 143567973) has the molecular formula C21H21Cl2F6N3O6S2 and a molecular weight of 660.44 g/mol. Its IUPAC name is (3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one
PubChem CID143567973
Molecular FormulaC21H21Cl2F6N3O6S2
Molecular Weight660.44 g/mol
Exact Mass659.02
IUPAC Name(3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one
SMILESCCc1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl.O=C1CCCN1C1CCc2nn(S(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C12H14F3N3O3S.C9H7Cl2F3O3S/c13-12(14,15)22(20,21)18-7-8-6-9(3-4-10(8)16-18)17-5-1-2-11(17)19;1-2-6-7(10)3-5(4-8(6)11)17-18(15,16)9(12,13)14/h7,9H,1-6H2;3-4H,2H2,1H3
InChIKeyQGQIWNDTIXMXSK-UHFFFAOYSA-N
XLogP4.84
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one (CID 143567973) is (3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one is CCc1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl.O=C1CCCN1C1CCc2nn(S(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of (3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one?
The InChIKey is QGQIWNDTIXMXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3S.C9H7Cl2F3O3S/c13-12(14,15)22(20,21)18-7-8-6-9(3-4-10(8)16-18)17-5-1-2-11(17)19;1-2-6-7(10)3-5(4-8(6)11)17-18(15,16)9(12,13)14/h7,9H,1-6H2;3-4H,2H2,1H3.
What are the key properties of (3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one?
(3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one has a molecular weight of 660.44 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-ethylphenyl) trifluoromethanesulfonate;1-[2-(trifluoromethylsulfonyl)-4,5,6,7-tetrahydroindazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 143567973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).