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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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).