4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid

C14H13ClF3N3O5S — CID 166396117

IUPAC4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)NCC(O)(c2cccc(Cl)c2)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C14H13ClF3N3O5S/c1-21-11(12(22)23)10(6-19-21)27(25,26)20-7-13(24,14(16,17)18)8-3-2-4-9(15)5-8/h2-6,20,24H,7H2,1H3,(H,22,23)
InChIKeySBABIKMYPWLUSA-UHFFFAOYSA-N
MW427.79 g/mol
LogP1.50
Rot. Bonds6

About 4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid

4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166396117) has the molecular formula C14H13ClF3N3O5S and a molecular weight of 427.79 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166396117
Molecular FormulaC14H13ClF3N3O5S
Molecular Weight427.79 g/mol
Exact Mass427.02
IUPAC Name4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)NCC(O)(c2cccc(Cl)c2)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C14H13ClF3N3O5S/c1-21-11(12(22)23)10(6-19-21)27(25,26)20-7-13(24,14(16,17)18)8-3-2-4-9(15)5-8/h2-6,20,24H,7H2,1H3,(H,22,23)
InChIKeySBABIKMYPWLUSA-UHFFFAOYSA-N
XLogP1.50
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.79
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 166396117) is 4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(S(=O)(=O)NCC(O)(c2cccc(Cl)c2)C(F)(F)F)c1C(=O)O.
What is the InChIKey of 4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is SBABIKMYPWLUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O5S/c1-21-11(12(22)23)10(6-19-21)27(25,26)20-7-13(24,14(16,17)18)8-3-2-4-9(15)5-8/h2-6,20,24H,7H2,1H3,(H,22,23).
What are the key properties of 4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 427.79 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]sulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166396117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).