1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid

C20H16ClF3N2O6S — CID 86620954

IUPAC1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C20H16ClF3N2O6S/c21-15-3-1-2-4-16(15)26-18(14(11-27)17(25-26)19(28)29)12-5-7-13(8-6-12)32-33(30,31)10-9-20(22,23)24/h1-8,27H,9-11H2,(H,28,29)
InChIKeyIUABCVKJHBPYMR-UHFFFAOYSA-N
MW504.87 g/mol
LogP4.04
Rot. Bonds8

About 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid

1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid (PubChem CID 86620954) has the molecular formula C20H16ClF3N2O6S and a molecular weight of 504.87 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid
PubChem CID86620954
Molecular FormulaC20H16ClF3N2O6S
Molecular Weight504.87 g/mol
Exact Mass504.04
IUPAC Name1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C20H16ClF3N2O6S/c21-15-3-1-2-4-16(15)26-18(14(11-27)17(25-26)19(28)29)12-5-7-13(8-6-12)32-33(30,31)10-9-20(22,23)24/h1-8,27H,9-11H2,(H,28,29)
InChIKeyIUABCVKJHBPYMR-UHFFFAOYSA-N
XLogP4.04
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.87
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid (CID 86620954) is 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccccc2Cl)c(-c2ccc(OS(=O)(=O)CCC(F)(F)F)cc2)c1CO.
What is the InChIKey of 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is IUABCVKJHBPYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O6S/c21-15-3-1-2-4-16(15)26-18(14(11-27)17(25-26)19(28)29)12-5-7-13(8-6-12)32-33(30,31)10-9-20(22,23)24/h1-8,27H,9-11H2,(H,28,29).
What are the key properties of 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid?
1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 504.87 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropylsulfonyloxy)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 86620954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).