N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine

C13H23N3S — CID 106427466

IUPACN-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1cc(CC)nn1CC
InChIInChI=1S/C13H23N3S/c1-4-8-17-9-7-14-11-13-10-12(5-2)15-16(13)6-3/h4,10,14H,1,5-9,11H2,2-3H3
InChIKeyFAUNNZDNLZEQCY-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.47
Rot. Bonds9

About N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 106427466) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID106427466
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1cc(CC)nn1CC
InChIInChI=1S/C13H23N3S/c1-4-8-17-9-7-14-11-13-10-12(5-2)15-16(13)6-3/h4,10,14H,1,5-9,11H2,2-3H3
InChIKeyFAUNNZDNLZEQCY-UHFFFAOYSA-N
XLogP2.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,3-diethylpyrazol-5-yl)methyl]-3-iodopropan-1-amine
CID 114503610
4-bromo-N-[(1,3-diethylpyrazol-5-yl)methyl]butan-1-amine
CID 106844918
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
N-[3-[(1,3-diethylpyrazol-5-yl)methylamino]propyl]methanesulfonamide
CID 106336236
2-[2-[(1,3-diethylpyrazol-5-yl)methylamino]ethoxy]acetamide
CID 106237704
2-but-3-enoxy-N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]ethanamine
CID 106402039
2-ethylsulfanyl-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 104668793
2-prop-2-enylsulfanyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732342
N-[(1,3-diethylpyrazol-5-yl)methyl]-1-(2,2-dimethylcyclopropyl)methanamine
CID 114108034
N-[(1-methylpyrazol-4-yl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647744
2-prop-2-enylsulfanyl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
CID 106425362
2-[(1,3-diethylpyrazol-5-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852272

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine (CID 106427466) is N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1cc(CC)nn1CC.
What is the InChIKey of N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is FAUNNZDNLZEQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-8-17-9-7-14-11-13-10-12(5-2)15-16(13)6-3/h4,10,14H,1,5-9,11H2,2-3H3.
What are the key properties of N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 253.41 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-diethylpyrazol-5-yl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 106427466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).