[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate

C13H9Cl2F3N2O5S — CID 87545031

IUPAC[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate
SMILESCc1nn(C)c(Oc2cc(OS(=O)(=O)C(F)(F)F)c(Cl)cc2Cl)c1C=O
InChIInChI=1S/C13H9Cl2F3N2O5S/c1-6-7(5-21)12(20(2)19-6)24-10-4-11(9(15)3-8(10)14)25-26(22,23)13(16,17)18/h3-5H,1-2H3
InChIKeyBCPPQGILSGXUGE-UHFFFAOYSA-N
MW433.19 g/mol
LogP3.87
Rot. Bonds5

About [2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate

[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate (PubChem CID 87545031) has the molecular formula C13H9Cl2F3N2O5S and a molecular weight of 433.19 g/mol. Its IUPAC name is [2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate
PubChem CID87545031
Molecular FormulaC13H9Cl2F3N2O5S
Molecular Weight433.19 g/mol
Exact Mass431.96
IUPAC Name[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate
SMILESCc1nn(C)c(Oc2cc(OS(=O)(=O)C(F)(F)F)c(Cl)cc2Cl)c1C=O
InChIInChI=1S/C13H9Cl2F3N2O5S/c1-6-7(5-21)12(20(2)19-6)24-10-4-11(9(15)3-8(10)14)25-26(22,23)13(16,17)18/h3-5H,1-2H3
InChIKeyBCPPQGILSGXUGE-UHFFFAOYSA-N
XLogP3.87
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.19
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate (CID 87545031) is [2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate is Cc1nn(C)c(Oc2cc(OS(=O)(=O)C(F)(F)F)c(Cl)cc2Cl)c1C=O.
What is the InChIKey of [2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate?
The InChIKey is BCPPQGILSGXUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O5S/c1-6-7(5-21)12(20(2)19-6)24-10-4-11(9(15)3-8(10)14)25-26(22,23)13(16,17)18/h3-5H,1-2H3.
What are the key properties of [2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate?
[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate has a molecular weight of 433.19 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87545031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).