3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid

C19H15F3N2O2S — CID 58733843

IUPAC3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CSc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15F3N2O2S/c1-24-15(11-27-16-4-2-3-13(9-16)18(25)26)10-17(23-24)12-5-7-14(8-6-12)19(20,21)22/h2-10H,11H2,1H3,(H,25,26)
InChIKeyIIROEAWFQXMILT-UHFFFAOYSA-N
MW392.40 g/mol
LogP5.10
Rot. Bonds5

About 3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid

3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid (PubChem CID 58733843) has the molecular formula C19H15F3N2O2S and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid
PubChem CID58733843
Molecular FormulaC19H15F3N2O2S
Molecular Weight392.40 g/mol
Exact Mass392.08
IUPAC Name3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CSc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15F3N2O2S/c1-24-15(11-27-16-4-2-3-13(9-16)18(25)26)10-17(23-24)12-5-7-14(8-6-12)19(20,21)22/h2-10H,11H2,1H3,(H,25,26)
InChIKeyIIROEAWFQXMILT-UHFFFAOYSA-N
XLogP5.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid (CID 58733843) is 3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid is Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CSc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid?
The InChIKey is IIROEAWFQXMILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2S/c1-24-15(11-27-16-4-2-3-13(9-16)18(25)26)10-17(23-24)12-5-7-14(8-6-12)19(20,21)22/h2-10H,11H2,1H3,(H,25,26).
What are the key properties of 3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid?
3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid has a molecular weight of 392.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 58733843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).