3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole

C25H22F2N2O4S — CID 19041241

IUPAC3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole
SMILESCOc1ccc(-c2c(C(F)F)nn(-c3ccc(OC)cc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H22F2N2O4S/c1-32-19-10-4-16(5-11-19)22-23(25(26)27)28-29(18-8-12-20(33-2)13-9-18)24(22)17-6-14-21(15-7-17)34(3,30)31/h4-15,25H,1-3H3
InChIKeyVHWWMVFUTYERDA-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.56
Rot. Bonds7

About 3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole

3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole (PubChem CID 19041241) has the molecular formula C25H22F2N2O4S and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole
PubChem CID19041241
Molecular FormulaC25H22F2N2O4S
Molecular Weight484.52 g/mol
Exact Mass484.13
IUPAC Name3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole
SMILESCOc1ccc(-c2c(C(F)F)nn(-c3ccc(OC)cc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H22F2N2O4S/c1-32-19-10-4-16(5-11-19)22-23(25(26)27)28-29(18-8-12-20(33-2)13-9-18)24(22)17-6-14-21(15-7-17)34(3,30)31/h4-15,25H,1-3H3
InChIKeyVHWWMVFUTYERDA-UHFFFAOYSA-N
XLogP5.56
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9929697
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
4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10787761
4-[5-(3-Ethyl-4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10836128
4-[5-(4-(111C)methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 54770966

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole?
The IUPAC name of 3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole (CID 19041241) is 3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole?
The canonical SMILES for 3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole is COc1ccc(-c2c(C(F)F)nn(-c3ccc(OC)cc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole?
The InChIKey is VHWWMVFUTYERDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4S/c1-32-19-10-4-16(5-11-19)22-23(25(26)27)28-29(18-8-12-20(33-2)13-9-18)24(22)17-6-14-21(15-7-17)34(3,30)31/h4-15,25H,1-3H3.
What are the key properties of 3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole?
3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole has a molecular weight of 484.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole is sourced from PubChem (CID 19041241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).