5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate

C11H11F3N2O4S — CID 139196448

IUPAC5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc[nH+][nH]2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H10N2O.CHF3O3S/c1-13-9-4-2-8(3-5-9)10-6-7-11-12-10;2-1(3,4)8(5,6)7/h2-7H,1H3,(H,11,12);(H,5,6,7)
InChIKeyWEQAKOIYFPWRGR-UHFFFAOYSA-N
MW324.28 g/mol
LogP1.56
Rot. Bonds2

About 5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate

5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate (PubChem CID 139196448) has the molecular formula C11H11F3N2O4S and a molecular weight of 324.28 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate
PubChem CID139196448
Molecular FormulaC11H11F3N2O4S
Molecular Weight324.28 g/mol
Exact Mass324.04
IUPAC Name5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc[nH+][nH]2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H10N2O.CHF3O3S/c1-13-9-4-2-8(3-5-9)10-6-7-11-12-10;2-1(3,4)8(5,6)7/h2-7H,1H3,(H,11,12);(H,5,6,7)
InChIKeyWEQAKOIYFPWRGR-UHFFFAOYSA-N
XLogP1.56
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

5-(4-phenoxyphenyl)-1H-pyrazole
CID 2806138
3-(4-(4-Fluorophenoxy)phenyl)-1H-pyrazole
CID 9816478
4-(4-methoxyphenyl)-3-methyl-1H-pyrazole
CID 2805464
5-[4-(4-methoxyphenoxy)phenyl]-1H-pyrazole
CID 2806185
3-(4-Methoxyphenyl)-1H-Pyrazole
CID 599984
3-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 745487
3-(3-Methoxyphenyl)-1H-Pyrazole
CID 2736766
5-(4-Butoxy-phenyl)-1H-pyrazole
CID 10198293
5-(4-Butoxy-phenyl)-4-methyl-1H-pyrazole
CID 11322177
3,4-bis(4-methoxyphenyl)-1H-pyrazole
CID 3835198
(E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512238
(Z)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369033

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate?
The IUPAC name of 5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate (CID 139196448) is 5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate.
What is the SMILES notation for 5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate?
The canonical SMILES for 5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate is COc1ccc(-c2cc[nH+][nH]2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate?
The InChIKey is WEQAKOIYFPWRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.CHF3O3S/c1-13-9-4-2-8(3-5-9)10-6-7-11-12-10;2-1(3,4)8(5,6)7/h2-7H,1H3,(H,11,12);(H,5,6,7).
What are the key properties of 5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate?
5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate has a molecular weight of 324.28 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1H-pyrazol-2-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139196448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).