N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine

C13H25N3S — CID 113473948

IUPACN-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(CCSCC)c1C
InChIInChI=1S/C13H25N3S/c1-5-7-14-10-13-11(3)15-16(12(13)4)8-9-17-6-2/h14H,5-10H2,1-4H3
InChIKeyIHSMYDBGUOIOLH-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.75
Rot. Bonds8

About N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 113473948) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID113473948
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(CCSCC)c1C
InChIInChI=1S/C13H25N3S/c1-5-7-14-10-13-11(3)15-16(12(13)4)8-9-17-6-2/h14H,5-10H2,1-4H3
InChIKeyIHSMYDBGUOIOLH-UHFFFAOYSA-N
XLogP2.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 61483888
2-[3,5-dimethyl-4-[(pentylamino)methyl]pyrazol-1-yl]ethanol
CID 110905500
N-[[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]methyl]propan-1-amine
CID 61491806
N-[(1-hexyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 62732261
2-[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]-N-ethyl-N-methylacetamide
CID 43647870
N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43659086
3-[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]-2-methylpropanamide
CID 43647869
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
CID 78911426
2-[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 61486141
N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 19621007
N-[[1-(3-fluoropropyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 81113432
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61483845

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine (CID 113473948) is N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(CCSCC)c1C.
What is the InChIKey of N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is IHSMYDBGUOIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-5-7-14-10-13-11(3)15-16(12(13)4)8-9-17-6-2/h14H,5-10H2,1-4H3.
What are the key properties of N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 255.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethylsulfanylethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 113473948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).