4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid

C11H9F3N2O4S — CID 54040389

IUPAC4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
SMILESO=c1cc(-c2ccc(S(=O)(=O)O)cc2)[nH]n1CC(F)(F)F
InChIInChI=1S/C11H9F3N2O4S/c12-11(13,14)6-16-10(17)5-9(15-16)7-1-3-8(4-2-7)21(18,19)20/h1-5,15H,6H2,(H,18,19,20)
InChIKeyLLWZVDPOVDKSSU-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.65
Rot. Bonds3

About 4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid

4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid (PubChem CID 54040389) has the molecular formula C11H9F3N2O4S and a molecular weight of 322.26 g/mol. Its IUPAC name is 4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
PubChem CID54040389
Molecular FormulaC11H9F3N2O4S
Molecular Weight322.26 g/mol
Exact Mass322.02
IUPAC Name4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
SMILESO=c1cc(-c2ccc(S(=O)(=O)O)cc2)[nH]n1CC(F)(F)F
InChIInChI=1S/C11H9F3N2O4S/c12-11(13,14)6-16-10(17)5-9(15-16)7-1-3-8(4-2-7)21(18,19)20/h1-5,15H,6H2,(H,18,19,20)
InChIKeyLLWZVDPOVDKSSU-UHFFFAOYSA-N
XLogP1.65
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one
CID 118538474
2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
3-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]propane-1-sulfonic acid
CID 21396872
3-(3-oxo-5-phenyl-1H-pyrazol-2-yl)propane-1-sulfonic acid
CID 21396873
3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 23318244
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-sulfonic acid
CID 53843656
(2-benzyl-3-oxo-1H-pyrazol-5-yl)methanesulfonic acid
CID 54008981
3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid
CID 54193013
3-Carboxy-1-(4-Sulfobenzyl)pyrazoline-5-one
CID 54427297
3-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142689
4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142698

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid (CID 54040389) is 4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid is O=c1cc(-c2ccc(S(=O)(=O)O)cc2)[nH]n1CC(F)(F)F.
What is the InChIKey of 4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid?
The InChIKey is LLWZVDPOVDKSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O4S/c12-11(13,14)6-16-10(17)5-9(15-16)7-1-3-8(4-2-7)21(18,19)20/h1-5,15H,6H2,(H,18,19,20).
What are the key properties of 4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid?
4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid has a molecular weight of 322.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]benzenesulfonic acid is sourced from PubChem (CID 54040389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).