4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline

C25H23F2N3O2S — CID 23194699

IUPAC4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2c(C(F)F)nn(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H23F2N3O2S/c1-29(2)19-13-9-17(10-14-19)22-23(25(26)27)28-30(20-7-5-4-6-8-20)24(22)18-11-15-21(16-12-18)33(3,31)32/h4-16,25H,1-3H3
InChIKeyZBMZYAVPKKGBAK-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.61
Rot. Bonds6

About 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline

4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline (PubChem CID 23194699) has the molecular formula C25H23F2N3O2S and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline
PubChem CID23194699
Molecular FormulaC25H23F2N3O2S
Molecular Weight467.54 g/mol
Exact Mass467.15
IUPAC Name4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2c(C(F)F)nn(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H23F2N3O2S/c1-29(2)19-13-9-17(10-14-19)22-23(25(26)27)28-30(20-7-5-4-6-8-20)24(22)18-11-15-21(16-12-18)33(3,31)32/h4-16,25H,1-3H3
InChIKeyZBMZYAVPKKGBAK-UHFFFAOYSA-N
XLogP5.61
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline (CID 23194699) is 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2c(C(F)F)nn(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline?
The InChIKey is ZBMZYAVPKKGBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O2S/c1-29(2)19-13-9-17(10-14-19)22-23(25(26)27)28-30(20-7-5-4-6-8-20)24(22)18-11-15-21(16-12-18)33(3,31)32/h4-16,25H,1-3H3.
What are the key properties of 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline?
4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline has a molecular weight of 467.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazol-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 23194699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).