methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate

C20H19F3N2O6S — CID 86640867

IUPACmethyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(OC)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H19F3N2O6S/c1-25-16-6-4-12(8-14(16)11-24-25)15-9-13(5-7-19(26)30-3)17(10-18(15)29-2)31-32(27,28)20(21,22)23/h4,6,8-11H,5,7H2,1-3H3
InChIKeyNRZZUUPRNPNQPO-UHFFFAOYSA-N
MW472.44 g/mol
LogP3.58
Rot. Bonds7

About methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate

methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 86640867) has the molecular formula C20H19F3N2O6S and a molecular weight of 472.44 g/mol. Its IUPAC name is methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID86640867
Molecular FormulaC20H19F3N2O6S
Molecular Weight472.44 g/mol
Exact Mass472.09
IUPAC Namemethyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(OC)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H19F3N2O6S/c1-25-16-6-4-12(8-14(16)11-24-25)15-9-13(5-7-19(26)30-3)17(10-18(15)29-2)31-32(27,28)20(21,22)23/h4,6,8-11H,5,7H2,1-3H3
InChIKeyNRZZUUPRNPNQPO-UHFFFAOYSA-N
XLogP3.58
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 53.58
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 methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 86640867) is methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(OC)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is NRZZUUPRNPNQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O6S/c1-25-16-6-4-12(8-14(16)11-24-25)15-9-13(5-7-19(26)30-3)17(10-18(15)29-2)31-32(27,28)20(21,22)23/h4,6,8-11H,5,7H2,1-3H3.
What are the key properties of methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 472.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-methoxy-5-(1-methylindazol-5-yl)-2-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 86640867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).