2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine

C13H25N3OS — CID 114268880

IUPAC2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(CCSC(C)C)nc1C
InChIInChI=1S/C13H25N3OS/c1-11(2)18-8-6-16-10-13(12(3)15-16)9-14-5-7-17-4/h10-11,14H,5-9H2,1-4H3
InChIKeyIWSYSBISLMEOMH-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.07
Rot. Bonds9

About 2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine

2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 114268880) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID114268880
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(CCSC(C)C)nc1C
InChIInChI=1S/C13H25N3OS/c1-11(2)18-8-6-16-10-13(12(3)15-16)9-14-5-7-17-4/h10-11,14H,5-9H2,1-4H3
InChIKeyIWSYSBISLMEOMH-UHFFFAOYSA-N
XLogP2.07
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.07
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

N-[[1-(2-ethylsulfanylethyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 113474440
2-methoxy-N-[[3-methyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]methyl]ethanamine
CID 65165467
N-[[1-[(5-bromo-2-pyridinyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 104811700
N-[[3-methyl-1-(2-phenylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine
CID 79224107
2-methyl-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 126965352
2-methoxy-N-[[5-methyl-1-(4-methylpentyl)pyrazol-4-yl]methyl]ethanamine
CID 83169846
N-[[1-(3,5-dimethylcyclohexyl)-3-methylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 64730951
2-butyl-4-[(2-methoxyethylamino)methyl]-6-propan-2-ylpyridazin-3-one
CID 82443309
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 115768928
N-[[1-[2-(3-methoxypropoxy)ethyl]-3-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 103184324
1-(1-ethyl-3-methylpyrazol-4-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126965255
N-[[3-methyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
CID 106458322

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine (CID 114268880) is 2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine is COCCNCc1cn(CCSC(C)C)nc1C.
What is the InChIKey of 2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is IWSYSBISLMEOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-11(2)18-8-6-16-10-13(12(3)15-16)9-14-5-7-17-4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 271.43 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-methyl-1-(2-propan-2-ylsulfanylethyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 114268880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).