1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine

C16H31N3O — CID 104649593

IUPAC1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1c(C)nn(CCCCOC)c1C
InChIInChI=1S/C16H31N3O/c1-6-10-17-15(7-2)16-13(3)18-19(14(16)4)11-8-9-12-20-5/h15,17H,6-12H2,1-5H3
InChIKeyXIZZUIGITXNPCU-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.38
Rot. Bonds10

About 1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine

1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine (PubChem CID 104649593) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine
PubChem CID104649593
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1c(C)nn(CCCCOC)c1C
InChIInChI=1S/C16H31N3O/c1-6-10-17-15(7-2)16-13(3)18-19(14(16)4)11-8-9-12-20-5/h15,17H,6-12H2,1-5H3
InChIKeyXIZZUIGITXNPCU-UHFFFAOYSA-N
XLogP3.38
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine?
The IUPAC name of 1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine (CID 104649593) is 1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine is CCCNC(CC)c1c(C)nn(CCCCOC)c1C.
What is the InChIKey of 1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine?
The InChIKey is XIZZUIGITXNPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-6-10-17-15(7-2)16-13(3)18-19(14(16)4)11-8-9-12-20-5/h15,17H,6-12H2,1-5H3.
What are the key properties of 1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine?
1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine has a molecular weight of 281.44 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxybutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 104649593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).