N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine

C13H25N3S — CID 63980803

IUPACN-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCCn1nc(C)c(C(C)NCCCSC)c1C
InChIInChI=1S/C13H25N3S/c1-6-16-12(4)13(11(3)15-16)10(2)14-8-7-9-17-5/h10,14H,6-9H2,1-5H3
InChIKeyNBARGLQVBIMLGC-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.92
Rot. Bonds7

About N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine

N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine (PubChem CID 63980803) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine
PubChem CID63980803
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCCn1nc(C)c(C(C)NCCCSC)c1C
InChIInChI=1S/C13H25N3S/c1-6-16-12(4)13(11(3)15-16)10(2)14-8-7-9-17-5/h10,14H,6-9H2,1-5H3
InChIKeyNBARGLQVBIMLGC-UHFFFAOYSA-N
XLogP2.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.92
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

N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]hex-5-yn-1-amine
CID 103903590
3-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethylsulfanyl]propan-1-ol
CID 103781997
N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 115712818
3-cyclopentyl-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 103776522
tert-butyl N-[3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]propyl]carbamate
CID 103781144
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[(1-methylcyclobutyl)methyl]ethanamine
CID 113348764
3-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 113293722
3-ethyl-1-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]pentan-2-ol
CID 103783078
N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843266
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]ethanamine
CID 115717464
1-(1-butyl-3,5-dimethylpyrazol-4-yl)-N-ethylethanamine
CID 62731001
N-[2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115706428

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine (CID 63980803) is N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine is CCn1nc(C)c(C(C)NCCCSC)c1C.
What is the InChIKey of N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is NBARGLQVBIMLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-6-16-12(4)13(11(3)15-16)10(2)14-8-7-9-17-5/h10,14H,6-9H2,1-5H3.
What are the key properties of N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine?
N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 255.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63980803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).