3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole

C24H20F2N2O3S — CID 19041238

IUPAC3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole
SMILESCOc1ccc(-c2c(C(F)F)nn(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H20F2N2O3S/c1-31-19-12-8-16(9-13-19)21-22(24(25)26)27-28(18-6-4-3-5-7-18)23(21)17-10-14-20(15-11-17)32(2,29)30/h3-15,24H,1-2H3
InChIKeyVNYFFOQAJQVLHY-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.56
Rot. Bonds6

About 3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole

3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole (PubChem CID 19041238) has the molecular formula C24H20F2N2O3S and a molecular weight of 454.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole
PubChem CID19041238
Molecular FormulaC24H20F2N2O3S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole
SMILESCOc1ccc(-c2c(C(F)F)nn(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H20F2N2O3S/c1-31-19-12-8-16(9-13-19)21-22(24(25)26)27-28(18-6-4-3-5-7-18)23(21)17-10-14-20(15-11-17)32(2,29)30/h3-15,24H,1-2H3
InChIKeyVNYFFOQAJQVLHY-UHFFFAOYSA-N
XLogP5.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Deracoxib
CID 3058754
3-(Difluoromethyl)-1-(4-methoxyphenyl)-5-(4-(methylsulfinyl)phenyl)pyrazole
CID 132932
1-(4-Methoxyphenyl)-3-(trifluoromethyl)-5-(4-sulfamoylphenyl)-1H-pyrazole
CID 10786971
4-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9865547
3-(4-ethoxyphenyl)-1-(4-methanesulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15d)
CID 118855478
1-(4-Methanesulfonylphenyl)-3-(4-hydroxyphenyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15a)
CID 136961752
4-[6-fluoro-7-methoxy-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazol-1-yl]benzenesulfonamide
CID 9825432
6-fluoro-7-methoxy-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazole
CID 9890350
4-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9929697
4-[5-(2-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10272113
3-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy)methyl)-1-(4-(methylsulfonyl)phenyl)-5-phenyl-1H-pyrazole
CID 10459826
4-[5-(4-Methoxy-3-methyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10573666

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole?
The IUPAC name of 3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole (CID 19041238) is 3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole.
What is the SMILES notation for 3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole?
The canonical SMILES for 3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole is COc1ccc(-c2c(C(F)F)nn(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole?
The InChIKey is VNYFFOQAJQVLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3S/c1-31-19-12-8-16(9-13-19)21-22(24(25)26)27-28(18-6-4-3-5-7-18)23(21)17-10-14-20(15-11-17)32(2,29)30/h3-15,24H,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole?
3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole has a molecular weight of 454.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole is sourced from PubChem (CID 19041238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).