[7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate

C17H12F3N3O4S — CID 168877216

IUPAC[7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate
SMILESCOc1ccc(Cn2ncc3ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c32)cc1
InChIInChI=1S/C17H12F3N3O4S/c1-26-13-5-2-11(3-6-13)10-23-16-12(9-22-23)4-7-15(14(16)8-21)27-28(24,25)17(18,19)20/h2-7,9H,10H2,1H3
InChIKeyZNNVRJXJMTWWFT-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.19
Rot. Bonds5

About [7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate

[7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate (PubChem CID 168877216) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is [7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate
PubChem CID168877216
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name[7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate
SMILESCOc1ccc(Cn2ncc3ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c32)cc1
InChIInChI=1S/C17H12F3N3O4S/c1-26-13-5-2-11(3-6-13)10-23-16-12(9-22-23)4-7-15(14(16)8-21)27-28(24,25)17(18,19)20/h2-7,9H,10H2,1H3
InChIKeyZNNVRJXJMTWWFT-UHFFFAOYSA-N
XLogP3.19
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.19
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 [7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate?
The IUPAC name of [7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate (CID 168877216) is [7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate is COc1ccc(Cn2ncc3ccc(OS(=O)(=O)C(F)(F)F)c(C#N)c32)cc1.
What is the InChIKey of [7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate?
The InChIKey is ZNNVRJXJMTWWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c1-26-13-5-2-11(3-6-13)10-23-16-12(9-22-23)4-7-15(14(16)8-21)27-28(24,25)17(18,19)20/h2-7,9H,10H2,1H3.
What are the key properties of [7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate?
[7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate has a molecular weight of 411.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyano-1-[(4-methoxyphenyl)methyl]indazol-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 168877216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).