(1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate

C14H10F3N3O3S — CID 162528570

IUPAC(1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate
SMILESCn1ncc2c(-c3cccnc3)cc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C14H10F3N3O3S/c1-20-13-6-10(23-24(21,22)14(15,16)17)5-11(12(13)8-19-20)9-3-2-4-18-7-9/h2-8H,1H3
InChIKeyCRLKAOOXVCJOAZ-UHFFFAOYSA-N
MW357.31 g/mol
LogP2.86
Rot. Bonds3

About (1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate

(1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate (PubChem CID 162528570) has the molecular formula C14H10F3N3O3S and a molecular weight of 357.31 g/mol. Its IUPAC name is (1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate
PubChem CID162528570
Molecular FormulaC14H10F3N3O3S
Molecular Weight357.31 g/mol
Exact Mass357.04
IUPAC Name(1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate
SMILESCn1ncc2c(-c3cccnc3)cc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C14H10F3N3O3S/c1-20-13-6-10(23-24(21,22)14(15,16)17)5-11(12(13)8-19-20)9-3-2-4-18-7-9/h2-8H,1H3
InChIKeyCRLKAOOXVCJOAZ-UHFFFAOYSA-N
XLogP2.86
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate (CID 162528570) is (1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate is Cn1ncc2c(-c3cccnc3)cc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of (1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate?
The InChIKey is CRLKAOOXVCJOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3S/c1-20-13-6-10(23-24(21,22)14(15,16)17)5-11(12(13)8-19-20)9-3-2-4-18-7-9/h2-8H,1H3.
What are the key properties of (1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate?
(1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate has a molecular weight of 357.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-pyridin-3-ylindazol-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162528570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).