(1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate

C12H11F3N2O3S — CID 58200614

IUPAC(1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate
SMILESCCn1nc(-c2ccccc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3S/c1-2-17-11(20-21(18,19)12(13,14)15)8-10(16-17)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyOXGFVQLTLAVEGH-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.80
Rot. Bonds4

About (1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate

(1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate (PubChem CID 58200614) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is (1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate
PubChem CID58200614
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name(1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate
SMILESCCn1nc(-c2ccccc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O3S/c1-2-17-11(20-21(18,19)12(13,14)15)8-10(16-17)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyOXGFVQLTLAVEGH-UHFFFAOYSA-N
XLogP2.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate (CID 58200614) is (1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate is CCn1nc(-c2ccccc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate?
The InChIKey is OXGFVQLTLAVEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-2-17-11(20-21(18,19)12(13,14)15)8-10(16-17)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of (1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate?
(1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate has a molecular weight of 320.29 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-phenylpyrazol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58200614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).