N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

C12H23N3O3S — CID 65097306

IUPACN-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCCS(=O)(=O)CCCn1ccc(CNCCOC)n1
InChIInChI=1S/C12H23N3O3S/c1-3-19(16,17)10-4-7-15-8-5-12(14-15)11-13-6-9-18-2/h5,8,13H,3-4,6-7,9-11H2,1-2H3
InChIKeyOEGWTWQXRQGVRV-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.44
Rot. Bonds10

About N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine

N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 65097306) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID65097306
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC NameN-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
SMILESCCS(=O)(=O)CCCn1ccc(CNCCOC)n1
InChIInChI=1S/C12H23N3O3S/c1-3-19(16,17)10-4-7-15-8-5-12(14-15)11-13-6-9-18-2/h5,8,13H,3-4,6-7,9-11H2,1-2H3
InChIKeyOEGWTWQXRQGVRV-UHFFFAOYSA-N
XLogP0.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine
CID 106732070
N-[[1-(3-ethylsulfonylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720370
2-methoxy-N-[[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-3-yl]methyl]ethanamine
CID 103015783
2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
CID 116627160
2-ethylsulfonyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78924573
N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 114934371
1-(3-ethylsulfonylpropyl)pyrazol-3-amine
CID 65093119
N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107310255
2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 106732128
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 79215046
N-[[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 115334657
N-[[5-ethyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66440607

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine (CID 65097306) is N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is CCS(=O)(=O)CCCn1ccc(CNCCOC)n1.
What is the InChIKey of N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is OEGWTWQXRQGVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-3-19(16,17)10-4-7-15-8-5-12(14-15)11-13-6-9-18-2/h5,8,13H,3-4,6-7,9-11H2,1-2H3.
What are the key properties of N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 289.40 g/mol, XLogP of 0.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 65097306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).