N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine

C12H23N3OS — CID 113474440

IUPACN-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCCSCCn1cc(CNCCOC)c(C)n1
InChIInChI=1S/C12H23N3OS/c1-4-17-8-6-15-10-12(11(2)14-15)9-13-5-7-16-3/h10,13H,4-9H2,1-3H3
InChIKeyFUEOZQVAEHMIOQ-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.68
Rot. Bonds9

About N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 113474440) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID113474440
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCCSCCn1cc(CNCCOC)c(C)n1
InChIInChI=1S/C12H23N3OS/c1-4-17-8-6-15-10-12(11(2)14-15)9-13-5-7-16-3/h10,13H,4-9H2,1-3H3
InChIKeyFUEOZQVAEHMIOQ-UHFFFAOYSA-N
XLogP1.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.68
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

2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
CID 114268880
2-methoxy-N-[[3-methyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]methyl]ethanamine
CID 65165467
N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
CID 79224107
N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 104811700
1-(1-ethyl-3-methylpyrazol-4-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126965255
N-[[1-(3,5-dimethylcyclohexyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 64730951
1-(4-methoxyphenyl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]methanamine
CID 122166231
N-[[1-[2-(3-methoxypropoxy)ethyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103184324
2-methyl-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 126965352
N-[[2-(3-ethylsulfanylpropoxy)-5-fluorophenyl]methyl]-2-methoxyethanamine
CID 107696885
N',N'-diethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 122166054
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 115768928

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 113474440) is N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine is CCSCCn1cc(CNCCOC)c(C)n1.
What is the InChIKey of N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is FUEOZQVAEHMIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-4-17-8-6-15-10-12(11(2)14-15)9-13-5-7-16-3/h10,13H,4-9H2,1-3H3.
What are the key properties of N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 257.40 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 113474440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).