1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride

C6H8ClF3N2O3S — CID 174268218

IUPAC1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride
SMILESCc1c(S(=O)(=O)O)c(C(F)(F)F)nn1C.Cl
InChIInChI=1S/C6H7F3N2O3S.ClH/c1-3-4(15(12,13)14)5(6(7,8)9)10-11(3)2;/h1-2H3,(H,12,13,14);1H
InChIKeyXCYTYBBTRWPBNA-UHFFFAOYSA-N
MW280.66 g/mol
LogP1.42
Rot. Bonds1

About 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride

1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride (PubChem CID 174268218) has the molecular formula C6H8ClF3N2O3S and a molecular weight of 280.66 g/mol. Its IUPAC name is 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride
PubChem CID174268218
Molecular FormulaC6H8ClF3N2O3S
Molecular Weight280.66 g/mol
Exact Mass279.99
IUPAC Name1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride
SMILESCc1c(S(=O)(=O)O)c(C(F)(F)F)nn1C.Cl
InChIInChI=1S/C6H7F3N2O3S.ClH/c1-3-4(15(12,13)14)5(6(7,8)9)10-11(3)2;/h1-2H3,(H,12,13,14);1H
InChIKeyXCYTYBBTRWPBNA-UHFFFAOYSA-N
XLogP1.42
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.66
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride?
The IUPAC name of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride (CID 174268218) is 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride.
What is the SMILES notation for 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride?
The canonical SMILES for 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride is Cc1c(S(=O)(=O)O)c(C(F)(F)F)nn1C.Cl.
What is the InChIKey of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride?
The InChIKey is XCYTYBBTRWPBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O3S.ClH/c1-3-4(15(12,13)14)5(6(7,8)9)10-11(3)2;/h1-2H3,(H,12,13,14);1H.
What are the key properties of 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride?
1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride has a molecular weight of 280.66 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonic acid;hydrochloride is sourced from PubChem (CID 174268218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).