[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate

C37H24F4N4O3S — CID 22031760

IUPAC[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3)cc12)C(F)(F)F
InChIInChI=1S/C37H24F4N4O3S/c38-30-19-16-25(17-20-30)34-32(26-18-21-33-31(22-26)35(43-24-42-33)48-49(46,47)37(39,40)41)23-45(44-34)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H
InChIKeyAIFJWUKBCOTSSZ-UHFFFAOYSA-N
MW680.68 g/mol
LogP8.37
Rot. Bonds8

About [6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate

[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate (PubChem CID 22031760) has the molecular formula C37H24F4N4O3S and a molecular weight of 680.68 g/mol. Its IUPAC name is [6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate
PubChem CID22031760
Molecular FormulaC37H24F4N4O3S
Molecular Weight680.68 g/mol
Exact Mass680.15
IUPAC Name[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ncnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3)cc12)C(F)(F)F
InChIInChI=1S/C37H24F4N4O3S/c38-30-19-16-25(17-20-30)34-32(26-18-21-33-31(22-26)35(43-24-42-33)48-49(46,47)37(39,40)41)23-45(44-34)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H
InChIKeyAIFJWUKBCOTSSZ-UHFFFAOYSA-N
XLogP8.37
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.68
LogP ≤ 58.37
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate (CID 22031760) is [6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ncnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3)cc12)C(F)(F)F.
What is the InChIKey of [6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate?
The InChIKey is AIFJWUKBCOTSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F4N4O3S/c38-30-19-16-25(17-20-30)34-32(26-18-21-33-31(22-26)35(43-24-42-33)48-49(46,47)37(39,40)41)23-45(44-34)36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-24H.
What are the key properties of [6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate?
[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate has a molecular weight of 680.68 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 22031760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).