N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine

C13H25N3O2S — CID 103887705

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H25N3O2S/c1-6-19(17,18)8-7-14-9-11-10-16(5)15-12(11)13(2,3)4/h10,14H,6-9H2,1-5H3
InChIKeyHBQZLMJLORGITQ-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.24
Rot. Bonds6

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine (PubChem CID 103887705) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine
PubChem CID103887705
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C13H25N3O2S/c1-6-19(17,18)8-7-14-9-11-10-16(5)15-12(11)13(2,3)4/h10,14H,6-9H2,1-5H3
InChIKeyHBQZLMJLORGITQ-UHFFFAOYSA-N
XLogP1.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine
CID 83083257
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 83082881
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 83074884
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 83083255
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 115883596
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-N-propylacetamide
CID 83082371
2-tert-butylsulfonyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 103893977
tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103887696
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 83082202
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103887700
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 83074881
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 83092687

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine (CID 103887705) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine is CCS(=O)(=O)CCNCc1cn(C)nc1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine?
The InChIKey is HBQZLMJLORGITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-6-19(17,18)8-7-14-9-11-10-16(5)15-12(11)13(2,3)4/h10,14H,6-9H2,1-5H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine has a molecular weight of 287.43 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine is sourced from PubChem (CID 103887705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).