1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine

C13H24ClN3S — CID 114221990

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine
SMILESCCNC(Cc1c(Cl)c(C)nn1C)C(C)CSC
InChIInChI=1S/C13H24ClN3S/c1-6-15-11(9(2)8-18-5)7-12-13(14)10(3)16-17(12)4/h9,11,15H,6-8H2,1-5H3
InChIKeyIWGDTVGELZZZEB-UHFFFAOYSA-N
MW289.88 g/mol
LogP2.90
Rot. Bonds7

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine (PubChem CID 114221990) has the molecular formula C13H24ClN3S and a molecular weight of 289.88 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine
PubChem CID114221990
Molecular FormulaC13H24ClN3S
Molecular Weight289.88 g/mol
Exact Mass289.14
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine
SMILESCCNC(Cc1c(Cl)c(C)nn1C)C(C)CSC
InChIInChI=1S/C13H24ClN3S/c1-6-15-11(9(2)8-18-5)7-12-13(14)10(3)16-17(12)4/h9,11,15H,6-8H2,1-5H3
InChIKeyIWGDTVGELZZZEB-UHFFFAOYSA-N
XLogP2.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-N-propylhexan-2-amine
CID 104996853
4-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 81015475
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methyl-3-propylhexan-2-amine
CID 104996529
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
CID 105158843
[1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethoxy-4-methylpentan-2-yl]hydrazine
CID 105272570
[1-butan-2-ylsulfanyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)propan-2-yl]hydrazine
CID 105227300
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105158790
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-propylnonan-2-amine
CID 104996645
[1-(4-chloro-1,3-dimethylpyrazol-5-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]hydrazine
CID 103312839
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(2-methylpyrimidin-4-yl)ethanamine
CID 115530910
1-(3-bromo-5-methylphenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethylethanamine
CID 104996502
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,5-dibromophenyl)-N-ethylethanamine
CID 104996741

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine (CID 114221990) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine is CCNC(Cc1c(Cl)c(C)nn1C)C(C)CSC.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
The InChIKey is IWGDTVGELZZZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3S/c1-6-15-11(9(2)8-18-5)7-12-13(14)10(3)16-17(12)4/h9,11,15H,6-8H2,1-5H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine has a molecular weight of 289.88 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 114221990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).