4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole

C27H23F5N2O2S — CID 19355192

IUPAC4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CCc3ccccc3)c2C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H23F5N2O2S/c1-18-8-10-20(11-9-18)23-24(21-12-14-22(15-13-21)37(2,35)36)33-34(17-16-19-6-4-3-5-7-19)25(23)26(28,29)27(30,31)32/h3-15H,16-17H2,1-2H3
InChIKeyKYYHRJLWWWEEDN-UHFFFAOYSA-N
MW534.55 g/mol
LogP6.83
Rot. Bonds7

About 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole

4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole (PubChem CID 19355192) has the molecular formula C27H23F5N2O2S and a molecular weight of 534.55 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
PubChem CID19355192
Molecular FormulaC27H23F5N2O2S
Molecular Weight534.55 g/mol
Exact Mass534.14
IUPAC Name4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CCc3ccccc3)c2C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H23F5N2O2S/c1-18-8-10-20(11-9-18)23-24(21-12-14-22(15-13-21)37(2,35)36)33-34(17-16-19-6-4-3-5-7-19)25(23)26(28,29)27(30,31)32/h3-15H,16-17H2,1-2H3
InChIKeyKYYHRJLWWWEEDN-UHFFFAOYSA-N
XLogP6.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole with MolForge

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

Launch Full Analysis

Related Compounds

1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-(2-phenylethyl)-5-(phenylmethoxymethyl)pyrazole
CID 19355783
2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
CID 18914566
1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol
CID 18993449
1-benzyl-4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355899
4-[4-(4-chlorophenyl)-5-methyl-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355267
[4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-2-(2-phenylethyl)pyrazol-3-yl]methanol
CID 19355488
3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
CID 19355926
2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355617
2-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914507

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole?
The IUPAC name of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole (CID 19355192) is 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole.
What is the SMILES notation for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole?
The canonical SMILES for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CCc3ccccc3)c2C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole?
The InChIKey is KYYHRJLWWWEEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O2S/c1-18-8-10-20(11-9-18)23-24(21-12-14-22(15-13-21)37(2,35)36)33-34(17-16-19-6-4-3-5-7-19)25(23)26(28,29)27(30,31)32/h3-15H,16-17H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole?
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole has a molecular weight of 534.55 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole is sourced from PubChem (CID 19355192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).