4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline

C18H17F2N3S — CID 19886117

IUPAC4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline
SMILESCNc1ccc(-n2nc(C(F)F)cc2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H17F2N3S/c1-21-13-5-7-14(8-6-13)23-17(11-16(22-23)18(19)20)12-3-9-15(24-2)10-4-12/h3-11,18,21H,1-2H3
InChIKeyCXURJGWRYOLZFU-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.24
Rot. Bonds5

About 4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline

4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline (PubChem CID 19886117) has the molecular formula C18H17F2N3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline
PubChem CID19886117
Molecular FormulaC18H17F2N3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline
SMILESCNc1ccc(-n2nc(C(F)F)cc2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H17F2N3S/c1-21-13-5-7-14(8-6-13)23-17(11-16(22-23)18(19)20)12-3-9-15(24-2)10-4-12/h3-11,18,21H,1-2H3
InChIKeyCXURJGWRYOLZFU-UHFFFAOYSA-N
XLogP5.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 115239
TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
4-[5-(4-Methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10273159
3-Fluoro-4-[5-(4-methylsulfanyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10895294
N-{4-[2-(4-Dimethylamino-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenyl}-methanesulfonamide
CID 44290866
1-[4-(Methylsulfonyl)phenyl]-3-(trifluoromethyl)-5-phenyl-1H-pyrazole
CID 19001581
4-[3-Difluoromethyl-5-(4-methanesulfonyl-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 11796738
1-(4-(methylthio)phenyl)-5-p-tolyl-3-(trifluoromethyl)-1H-pyrazole
CID 44427625
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 9800221
N,3-dimethyl-1,5-diphenylpyrazole-4-carbothioamide
CID 10494954
1-(4-(methylsulfinyl)phenyl)-5-p-tolyl-3-(trifluoromethyl)-1H-pyrazole
CID 11760273
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 26690925

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline?
The IUPAC name of 4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline (CID 19886117) is 4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline.
What is the SMILES notation for 4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline?
The canonical SMILES for 4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline is CNc1ccc(-n2nc(C(F)F)cc2-c2ccc(SC)cc2)cc1.
What is the InChIKey of 4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline?
The InChIKey is CXURJGWRYOLZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3S/c1-21-13-5-7-14(8-6-13)23-17(11-16(22-23)18(19)20)12-3-9-15(24-2)10-4-12/h3-11,18,21H,1-2H3.
What are the key properties of 4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline?
4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline has a molecular weight of 345.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-5-(4-methylsulfanylphenyl)pyrazol-1-yl]-N-methylaniline is sourced from PubChem (CID 19886117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).