1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine

C16H31N3O — CID 82698129

IUPAC1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
SMILESCCCCOCCn1nc(CC)c(C(C)NC)c1CC
InChIInChI=1S/C16H31N3O/c1-6-9-11-20-12-10-19-15(8-3)16(13(4)17-5)14(7-2)18-19/h13,17H,6-12H2,1-5H3
InChIKeyOKAVDUPYGDPWSM-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.11
Rot. Bonds10

About 1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine

1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine (PubChem CID 82698129) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
PubChem CID82698129
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
SMILESCCCCOCCn1nc(CC)c(C(C)NC)c1CC
InChIInChI=1S/C16H31N3O/c1-6-9-11-20-12-10-19-15(8-3)16(13(4)17-5)14(7-2)18-19/h13,17H,6-12H2,1-5H3
InChIKeyOKAVDUPYGDPWSM-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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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Related Compounds

1-(2-butoxyethyl)-3,5-diethylpyrazol-4-amine
CID 82702120
1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 62730460
1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
CID 82697460
1-[3,5-diethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylethanamine
CID 82697714
1-[1-(3-ethoxypropyl)-3,5-diethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 82696841
1-(3,5-diethyl-1-pentylpyrazol-4-yl)ethanamine
CID 82697450
1-[1-(cyclobutylmethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
CID 82697256
3,5-diethyl-1-(2-propoxyethyl)pyrazol-4-amine
CID 106452722
1-(3,5-diethyl-1-pentylpyrazol-4-yl)ethanol
CID 82698165
1-[1-(2-ethoxyethyl)-3,5-diethylpyrazol-4-yl]-N-propylpropan-1-amine
CID 82700734
4-(1-chloroethyl)-3,5-diethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
CID 82699338
4-(1-chloroethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
CID 82700077

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine (CID 82698129) is 1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine is CCCCOCCn1nc(CC)c(C(C)NC)c1CC.
What is the InChIKey of 1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine?
The InChIKey is OKAVDUPYGDPWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-6-9-11-20-12-10-19-15(8-3)16(13(4)17-5)14(7-2)18-19/h13,17H,6-12H2,1-5H3.
What are the key properties of 1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine?
1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine has a molecular weight of 281.44 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 82698129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).