methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate

C22H21F3N2O5S — CID 118468122

IUPACmethyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(Cc2ccc(-c3ccn(C)n3)cc2)c(C)c(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H21F3N2O5S/c1-13-14(2)20(32-33(29,30)22(23,24)25)18(21(28)31-4)12-17(13)11-15-5-7-16(8-6-15)19-9-10-27(3)26-19/h5-10,12H,11H2,1-4H3
InChIKeyQSNXDFVVUVXVOQ-UHFFFAOYSA-N
MW482.48 g/mol
LogP4.31
Rot. Bonds6

About methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate

methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 118468122) has the molecular formula C22H21F3N2O5S and a molecular weight of 482.48 g/mol. Its IUPAC name is methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID118468122
Molecular FormulaC22H21F3N2O5S
Molecular Weight482.48 g/mol
Exact Mass482.11
IUPAC Namemethyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(Cc2ccc(-c3ccn(C)n3)cc2)c(C)c(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H21F3N2O5S/c1-13-14(2)20(32-33(29,30)22(23,24)25)18(21(28)31-4)12-17(13)11-15-5-7-16(8-6-15)19-9-10-27(3)26-19/h5-10,12H,11H2,1-4H3
InChIKeyQSNXDFVVUVXVOQ-UHFFFAOYSA-N
XLogP4.31
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate (CID 118468122) is methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1cc(Cc2ccc(-c3ccn(C)n3)cc2)c(C)c(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is QSNXDFVVUVXVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5S/c1-13-14(2)20(32-33(29,30)22(23,24)25)18(21(28)31-4)12-17(13)11-15-5-7-16(8-6-15)19-9-10-27(3)26-19/h5-10,12H,11H2,1-4H3.
What are the key properties of methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 482.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-5-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 118468122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).