1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid

C7H10F6N2O3S — CID 171928946

IUPAC1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid
SMILESCN1C=CC(C(F)(F)F)N1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H9F3N2.CHF3O3S/c1-10-4-3-5(11(10)2)6(7,8)9;2-1(3,4)8(5,6)7/h3-5H,1-2H3;(H,5,6,7)
InChIKeyCCOCNUUZKYGEGE-UHFFFAOYSA-N
MW316.22 g/mol
LogP1.62
Rot. Bonds

About 1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid

1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid (PubChem CID 171928946) has the molecular formula C7H10F6N2O3S and a molecular weight of 316.22 g/mol. Its IUPAC name is 1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid
PubChem CID171928946
Molecular FormulaC7H10F6N2O3S
Molecular Weight316.22 g/mol
Exact Mass316.03
IUPAC Name1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid
SMILESCN1C=CC(C(F)(F)F)N1C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H9F3N2.CHF3O3S/c1-10-4-3-5(11(10)2)6(7,8)9;2-1(3,4)8(5,6)7/h3-5H,1-2H3;(H,5,6,7)
InChIKeyCCOCNUUZKYGEGE-UHFFFAOYSA-N
XLogP1.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid?
The IUPAC name of 1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid (CID 171928946) is 1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid.
What is the SMILES notation for 1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid?
The canonical SMILES for 1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid is CN1C=CC(C(F)(F)F)N1C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid?
The InChIKey is CCOCNUUZKYGEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2.CHF3O3S/c1-10-4-3-5(11(10)2)6(7,8)9;2-1(3,4)8(5,6)7/h3-5H,1-2H3;(H,5,6,7).
What are the key properties of 1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid?
1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid has a molecular weight of 316.22 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(trifluoromethyl)-3H-pyrazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 171928946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).