N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline

C18H16F3N3S — CID 19886226

IUPACN-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H16F3N3S/c1-22-13-5-7-14(8-6-13)24-16(11-17(23-24)18(19,20)21)12-3-9-15(25-2)10-4-12/h3-11,22H,1-2H3
InChIKeyPVFFRCROTRYYBP-UHFFFAOYSA-N
MW363.41 g/mol
LogP5.32
Rot. Bonds4

About N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline

N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 19886226) has the molecular formula C18H16F3N3S and a molecular weight of 363.41 g/mol. Its IUPAC name is N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID19886226
Molecular FormulaC18H16F3N3S
Molecular Weight363.41 g/mol
Exact Mass363.10
IUPAC NameN-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)cc1
InChIInChI=1S/C18H16F3N3S/c1-22-13-5-7-14(8-6-13)24-16(11-17(23-24)18(19,20)21)12-3-9-15(25-2)10-4-12/h3-11,22H,1-2H3
InChIKeyPVFFRCROTRYYBP-UHFFFAOYSA-N
XLogP5.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 19886226) is N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline is CNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(SC)cc2)cc1.
What is the InChIKey of N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is PVFFRCROTRYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3S/c1-22-13-5-7-14(8-6-13)24-16(11-17(23-24)18(19,20)21)12-3-9-15(25-2)10-4-12/h3-11,22H,1-2H3.
What are the key properties of N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 363.41 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[5-(4-methylsulfanylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 19886226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).