2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine

C12H23N3O3S — CID 106732070

IUPAC2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine
SMILESCOCCNCc1ccn(CCS(=O)(=O)C(C)C)n1
InChIInChI=1S/C12H23N3O3S/c1-11(2)19(16,17)9-7-15-6-4-12(14-15)10-13-5-8-18-3/h4,6,11,13H,5,7-10H2,1-3H3
InChIKeyNJTVMFCFIWHAKY-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.44
Rot. Bonds9

About 2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine

2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine (PubChem CID 106732070) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine
PubChem CID106732070
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine
SMILESCOCCNCc1ccn(CCS(=O)(=O)C(C)C)n1
InChIInChI=1S/C12H23N3O3S/c1-11(2)19(16,17)9-7-15-6-4-12(14-15)10-13-5-8-18-3/h4,6,11,13H,5,7-10H2,1-3H3
InChIKeyNJTVMFCFIWHAKY-UHFFFAOYSA-N
XLogP0.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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

N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 65097306
2-methoxy-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-3-yl]methyl]ethanamine
CID 116627160
2-methoxy-N-[[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrazol-3-yl]methyl]ethanamine
CID 103015783
N-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 114934371
N-[[1-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 107310255
N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 106732111
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 64799338
N-[[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 115334657
2-ethylsulfonyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78924573
N-[[1-(3-ethylsulfonylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720370
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine (CID 106732070) is 2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine is COCCNCc1ccn(CCS(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine?
The InChIKey is NJTVMFCFIWHAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-11(2)19(16,17)9-7-15-6-4-12(14-15)10-13-5-8-18-3/h4,6,11,13H,5,7-10H2,1-3H3.
What are the key properties of 2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine?
2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine has a molecular weight of 289.40 g/mol, XLogP of 0.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 106732070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).