2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol

C23H21F3N4O2S — CID 54591977

IUPAC2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol
SMILESCc1cc(-c2nc(-c3ccc(SC(F)(F)F)cc3)no2)nn1Cc1cccc(C(C)(C)O)c1
InChIInChI=1S/C23H21F3N4O2S/c1-14-11-19(28-30(14)13-15-5-4-6-17(12-15)22(2,3)31)21-27-20(29-32-21)16-7-9-18(10-8-16)33-23(24,25)26/h4-12,31H,13H2,1-3H3
InChIKeyHCBRJBFPYULZLV-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.80
Rot. Bonds6

About 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol

2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol (PubChem CID 54591977) has the molecular formula C23H21F3N4O2S and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol
PubChem CID54591977
Molecular FormulaC23H21F3N4O2S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Name2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol
SMILESCc1cc(-c2nc(-c3ccc(SC(F)(F)F)cc3)no2)nn1Cc1cccc(C(C)(C)O)c1
InChIInChI=1S/C23H21F3N4O2S/c1-14-11-19(28-30(14)13-15-5-4-6-17(12-15)22(2,3)31)21-27-20(29-32-21)16-7-9-18(10-8-16)33-23(24,25)26/h4-12,31H,13H2,1-3H3
InChIKeyHCBRJBFPYULZLV-UHFFFAOYSA-N
XLogP5.80
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol 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 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol?
The IUPAC name of 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol (CID 54591977) is 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol is Cc1cc(-c2nc(-c3ccc(SC(F)(F)F)cc3)no2)nn1Cc1cccc(C(C)(C)O)c1.
What is the InChIKey of 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol?
The InChIKey is HCBRJBFPYULZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2S/c1-14-11-19(28-30(14)13-15-5-4-6-17(12-15)22(2,3)31)21-27-20(29-32-21)16-7-9-18(10-8-16)33-23(24,25)26/h4-12,31H,13H2,1-3H3.
What are the key properties of 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol?
2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol has a molecular weight of 474.51 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-methyl-3-[3-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 54591977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).