4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline

C23H19F2N3O2S — CID 174290053

IUPAC4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline
SMILESCNc1ccc(-n2nc(-c3cccc(F)c3F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H19F2N3O2S/c1-26-16-8-10-17(11-9-16)28-22(15-6-12-18(13-7-15)31(2,29)30)14-21(27-28)19-4-3-5-20(24)23(19)25/h3-14,26H,1-2H3
InChIKeyKBYZRXLVHURSEK-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.93
Rot. Bonds5

About 4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline

4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline (PubChem CID 174290053) has the molecular formula C23H19F2N3O2S and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline
PubChem CID174290053
Molecular FormulaC23H19F2N3O2S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline
SMILESCNc1ccc(-n2nc(-c3cccc(F)c3F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H19F2N3O2S/c1-26-16-8-10-17(11-9-16)28-22(15-6-12-18(13-7-15)31(2,29)30)14-21(27-28)19-4-3-5-20(24)23(19)25/h3-14,26H,1-2H3
InChIKeyKBYZRXLVHURSEK-UHFFFAOYSA-N
XLogP4.93
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
CID 19886219
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 11794986
5-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 54568096
3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 118855476
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 10735976
4-[3-methylsulfonyl-5-(4-methylsulfonylphenyl)pyrazol-1-yl]aniline
CID 19886132
N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 23194712
3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 18355439
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451159
[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methanamine
CID 52951388
[5-(4-methylsulfonylphenyl)-1-phenylpyrazol-3-yl]methanol
CID 22014688
3-(difluoromethyl)-1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 67736071

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline?
The IUPAC name of 4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline (CID 174290053) is 4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline.
What is the SMILES notation for 4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline?
The canonical SMILES for 4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline is CNc1ccc(-n2nc(-c3cccc(F)c3F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline?
The InChIKey is KBYZRXLVHURSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2S/c1-26-16-8-10-17(11-9-16)28-22(15-6-12-18(13-7-15)31(2,29)30)14-21(27-28)19-4-3-5-20(24)23(19)25/h3-14,26H,1-2H3.
What are the key properties of 4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline?
4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline has a molecular weight of 439.49 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-difluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-1-yl]-N-methylaniline is sourced from PubChem (CID 174290053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).