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

C25H20F3N3O2S — CID 165368082

IUPAC4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCSc1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H20F3N3O2S/c1-34-22-12-8-20(9-13-22)29-14-18-15-31(21-10-6-19(7-11-21)25(26,27)28)30-23(18)16-2-4-17(5-3-16)24(32)33/h2-13,15,29H,14H2,1H3,(H,32,33)
InChIKeyVVFUVCUNPQUYMO-UHFFFAOYSA-N
MW483.52 g/mol
LogP6.59
Rot. Bonds7

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

4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165368082) has the molecular formula C25H20F3N3O2S and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
PubChem CID165368082
Molecular FormulaC25H20F3N3O2S
Molecular Weight483.52 g/mol
Exact Mass483.12
IUPAC Name4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
SMILESCSc1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H20F3N3O2S/c1-34-22-12-8-20(9-13-22)29-14-18-15-31(21-10-6-19(7-11-21)25(26,27)28)30-23(18)16-2-4-17(5-3-16)24(32)33/h2-13,15,29H,14H2,1H3,(H,32,33)
InChIKeyVVFUVCUNPQUYMO-UHFFFAOYSA-N
XLogP6.59
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165368082) is 4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is CSc1ccc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is VVFUVCUNPQUYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2S/c1-34-22-12-8-20(9-13-22)29-14-18-15-31(21-10-6-19(7-11-21)25(26,27)28)30-23(18)16-2-4-17(5-3-16)24(32)33/h2-13,15,29H,14H2,1H3,(H,32,33).
What are the key properties of 4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 483.52 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylsulfanylanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165368082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).