N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine

C13H25N3OS — CID 115883596

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCn1cc(CNCCCS(C)=O)c(C(C)(C)C)n1
InChIInChI=1S/C13H25N3OS/c1-13(2,3)12-11(10-16(4)15-12)9-14-7-6-8-18(5)17/h10,14H,6-9H2,1-5H3
InChIKeyGABCJWFMAPINJI-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.58
Rot. Bonds6

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine (PubChem CID 115883596) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine
PubChem CID115883596
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine
SMILESCn1cc(CNCCCS(C)=O)c(C(C)(C)C)n1
InChIInChI=1S/C13H25N3OS/c1-13(2,3)12-11(10-16(4)15-12)9-14-7-6-8-18(5)17/h10,14H,6-9H2,1-5H3
InChIKeyGABCJWFMAPINJI-UHFFFAOYSA-N
XLogP1.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.58
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

3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 83082881
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]-2-ethylsulfonylethanamine
CID 103887705
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 83075859
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine
CID 83083257
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 83074884
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
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-N-propylacetamide
CID 83082371
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
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113346290

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine (CID 115883596) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine is Cn1cc(CNCCCS(C)=O)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine?
The InChIKey is GABCJWFMAPINJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-13(2,3)12-11(10-16(4)15-12)9-14-7-6-8-18(5)17/h10,14H,6-9H2,1-5H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115883596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).