1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid

C17H10ClF3N2O2S — CID 58345430

IUPAC1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(SC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H10ClF3N2O2S/c18-11-4-2-5-12(8-11)23-15(9-14(22-23)16(24)25)10-3-1-6-13(7-10)26-17(19,20)21/h1-9H,(H,24,25)
InChIKeyOPJVEYPQQFRJNT-UHFFFAOYSA-N
MW398.79 g/mol
LogP5.50
Rot. Bonds4

About 1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid

1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 58345430) has the molecular formula C17H10ClF3N2O2S and a molecular weight of 398.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid
PubChem CID58345430
Molecular FormulaC17H10ClF3N2O2S
Molecular Weight398.79 g/mol
Exact Mass398.01
IUPAC Name1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(SC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C17H10ClF3N2O2S/c18-11-4-2-5-12(8-11)23-15(9-14(22-23)16(24)25)10-3-1-6-13(7-10)26-17(19,20)21/h1-9H,(H,24,25)
InChIKeyOPJVEYPQQFRJNT-UHFFFAOYSA-N
XLogP5.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.79
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid (CID 58345430) is 1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cccc(SC(F)(F)F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is OPJVEYPQQFRJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O2S/c18-11-4-2-5-12(8-11)23-15(9-14(22-23)16(24)25)10-3-1-6-13(7-10)26-17(19,20)21/h1-9H,(H,24,25).
What are the key properties of 1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid?
1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 398.79 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-[3-(trifluoromethylsulfanyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 58345430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).