3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol

C18H15F3N2O3S — CID 135848011

IUPAC3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCc1cc(O)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H15F3N2O3S/c1-11-9-13(24)5-8-15(11)16-10-17(18(19,20)21)22-23(16)12-3-6-14(7-4-12)27(2,25)26/h3-10,24H,1-2H3
InChIKeyBRNBIOOLIWDPKP-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.98
Rot. Bonds3

About 3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol

3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 135848011) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID135848011
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCc1cc(O)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H15F3N2O3S/c1-11-9-13(24)5-8-15(11)16-10-17(18(19,20)21)22-23(16)12-3-6-14(7-4-12)27(2,25)26/h3-10,24H,1-2H3
InChIKeyBRNBIOOLIWDPKP-UHFFFAOYSA-N
XLogP3.98
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 22316649
N-methyl-N-[3-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetamide
CID 22315543
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl] acetate
CID 22909681
2-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10271182
methyl 2-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetate
CID 54166249
4-[3-(difluoromethyl)-5-[2-(4-methylsulfonylphenyl)phenyl]pyrazol-1-yl]phenol
CID 67804250
6-fluoro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1H-benzimidazole
CID 135797908
6-chloro-2-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-1,3-benzothiazole
CID 15491096
1-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]pyrazole
CID 174549054
3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 118855476

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 135848011) is 3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cc1cc(O)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is BRNBIOOLIWDPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c1-11-9-13(24)5-8-15(11)16-10-17(18(19,20)21)22-23(16)12-3-6-14(7-4-12)27(2,25)26/h3-10,24H,1-2H3.
What are the key properties of 3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol?
3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 396.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 135848011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).