[1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate

C16H14F3N3O4S — CID 134330622

IUPAC[1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate
SMILESCOc1ccc(Cn2ncc3c(OS(=O)(=O)C(F)(F)F)cc(C)nc32)cc1
InChIInChI=1S/C16H14F3N3O4S/c1-10-7-14(26-27(23,24)16(17,18)19)13-8-20-22(15(13)21-10)9-11-3-5-12(25-2)6-4-11/h3-8H,9H2,1-2H3
InChIKeyGCHOOFXTPGKBPP-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.03
Rot. Bonds5

About [1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate

[1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 134330622) has the molecular formula C16H14F3N3O4S and a molecular weight of 401.37 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate
PubChem CID134330622
Molecular FormulaC16H14F3N3O4S
Molecular Weight401.37 g/mol
Exact Mass401.07
IUPAC Name[1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate
SMILESCOc1ccc(Cn2ncc3c(OS(=O)(=O)C(F)(F)F)cc(C)nc32)cc1
InChIInChI=1S/C16H14F3N3O4S/c1-10-7-14(26-27(23,24)16(17,18)19)13-8-20-22(15(13)21-10)9-11-3-5-12(25-2)6-4-11/h3-8H,9H2,1-2H3
InChIKeyGCHOOFXTPGKBPP-UHFFFAOYSA-N
XLogP3.03
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.03
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 [1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate (CID 134330622) is [1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate is COc1ccc(Cn2ncc3c(OS(=O)(=O)C(F)(F)F)cc(C)nc32)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is GCHOOFXTPGKBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4S/c1-10-7-14(26-27(23,24)16(17,18)19)13-8-20-22(15(13)21-10)9-11-3-5-12(25-2)6-4-11/h3-8H,9H2,1-2H3.
What are the key properties of [1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate?
[1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 401.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]-6-methylpyrazolo[3,4-b]pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134330622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).