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

C13H24ClN3S — CID 113470284

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(Cc1c(C)nn(C)c1Cl)NCC
InChIInChI=1S/C13H24ClN3S/c1-5-7-18-9-11(15-6-2)8-12-10(3)16-17(4)13(12)14/h11,15H,5-9H2,1-4H3
InChIKeyFAFXWXNPUBZQAC-UHFFFAOYSA-N
MW289.88 g/mol
LogP3.05
Rot. Bonds8

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

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine (PubChem CID 113470284) has the molecular formula C13H24ClN3S and a molecular weight of 289.88 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine
PubChem CID113470284
Molecular FormulaC13H24ClN3S
Molecular Weight289.88 g/mol
Exact Mass289.14
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine
SMILESCCCSCC(Cc1c(C)nn(C)c1Cl)NCC
InChIInChI=1S/C13H24ClN3S/c1-5-7-18-9-11(15-6-2)8-12-10(3)16-17(4)13(12)14/h11,15H,5-9H2,1-4H3
InChIKeyFAFXWXNPUBZQAC-UHFFFAOYSA-N
XLogP3.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.88
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105180273
1-(2,6-dichlorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 65128864
1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-ylhydrazine
CID 105245830
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylpent-4-en-2-amine
CID 116660558
1-(7-bicyclo[4.1.0]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethylethanamine
CID 105034823
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(2-methylcyclopentyl)ethanamine
CID 107190783
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(2-methoxyethoxy)-N-propylbutan-2-amine
CID 102928661
1-(3,5-dimethylphenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 65128565
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(2-methyloxolan-3-yl)ethanamine
CID 105035095
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-methyl-N-propylhexan-2-amine
CID 105035167
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106858543
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
CID 105180344

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine (CID 113470284) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine is CCCSCC(Cc1c(C)nn(C)c1Cl)NCC.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine?
The InChIKey is FAFXWXNPUBZQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3S/c1-5-7-18-9-11(15-6-2)8-12-10(3)16-17(4)13(12)14/h11,15H,5-9H2,1-4H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine has a molecular weight of 289.88 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethyl-3-propylsulfanylpropan-2-amine is sourced from PubChem (CID 113470284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).