2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline

C13H14F3N3S — CID 58370408

IUPAC2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline
SMILESCSc1cc(C(F)(F)F)nn1Cc1ccc(N)c(C)c1
InChIInChI=1S/C13H14F3N3S/c1-8-5-9(3-4-10(8)17)7-19-12(20-2)6-11(18-19)13(14,15)16/h3-6H,7,17H2,1-2H3
InChIKeyRLYRPHRAPMDDMD-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.56
Rot. Bonds3

About 2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline

2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline (PubChem CID 58370408) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline
PubChem CID58370408
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline
SMILESCSc1cc(C(F)(F)F)nn1Cc1ccc(N)c(C)c1
InChIInChI=1S/C13H14F3N3S/c1-8-5-9(3-4-10(8)17)7-19-12(20-2)6-11(18-19)13(14,15)16/h3-6H,7,17H2,1-2H3
InChIKeyRLYRPHRAPMDDMD-UHFFFAOYSA-N
XLogP3.56
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline?
The IUPAC name of 2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline (CID 58370408) is 2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline.
What is the SMILES notation for 2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline?
The canonical SMILES for 2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline is CSc1cc(C(F)(F)F)nn1Cc1ccc(N)c(C)c1.
What is the InChIKey of 2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline?
The InChIKey is RLYRPHRAPMDDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-8-5-9(3-4-10(8)17)7-19-12(20-2)6-11(18-19)13(14,15)16/h3-6H,7,17H2,1-2H3.
What are the key properties of 2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline?
2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline has a molecular weight of 301.34 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[5-methylsulfanyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline is sourced from PubChem (CID 58370408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).