2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine

C16H22ClN3S — CID 104998590

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
SMILESCCc1nn(C)c(CC(NC)c2ccccc2SC)c1Cl
InChIInChI=1S/C16H22ClN3S/c1-5-12-16(17)14(20(3)19-12)10-13(18-2)11-8-6-7-9-15(11)21-4/h6-9,13,18H,5,10H2,1-4H3
InChIKeyYLIBYUWBPLCZDS-UHFFFAOYSA-N
MW323.89 g/mol
LogP3.86
Rot. Bonds6

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine (PubChem CID 104998590) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
PubChem CID104998590
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
SMILESCCc1nn(C)c(CC(NC)c2ccccc2SC)c1Cl
InChIInChI=1S/C16H22ClN3S/c1-5-12-16(17)14(20(3)19-12)10-13(18-2)11-8-6-7-9-15(11)21-4/h6-9,13,18H,5,10H2,1-4H3
InChIKeyYLIBYUWBPLCZDS-UHFFFAOYSA-N
XLogP3.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)-N-methylethanamine
CID 107102608
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylfuran-3-yl)ethanamine
CID 104789867
1-(4-bromo-2-chlorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 104998333
[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2-chloro-3-fluorophenyl)ethyl]hydrazine
CID 105316835
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946154
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(2-iodophenyl)ethanamine
CID 104998497
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 105159919
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-pyridazin-4-ylethanamine
CID 105159900
[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)ethyl]hydrazine
CID 105246689
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107975990
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 105001342
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine
CID 66051535

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine (CID 104998590) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine is CCc1nn(C)c(CC(NC)c2ccccc2SC)c1Cl.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine?
The InChIKey is YLIBYUWBPLCZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-5-12-16(17)14(20(3)19-12)10-13(18-2)11-8-6-7-9-15(11)21-4/h6-9,13,18H,5,10H2,1-4H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine has a molecular weight of 323.89 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 104998590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).