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

C14H27N3O — CID 62730460

IUPAC1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
SMILESCCCCOCCn1nc(C)c(C(C)NC)c1C
InChIInChI=1S/C14H27N3O/c1-6-7-9-18-10-8-17-13(4)14(11(2)15-5)12(3)16-17/h11,15H,6-10H2,1-5H3
InChIKeyJQPRAUNKJFIBRP-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.60
Rot. Bonds8

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

1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine (PubChem CID 62730460) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
PubChem CID62730460
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
SMILESCCCCOCCn1nc(C)c(C(C)NC)c1C
InChIInChI=1S/C14H27N3O/c1-6-7-9-18-10-8-17-13(4)14(11(2)15-5)12(3)16-17/h11,15H,6-10H2,1-5H3
InChIKeyJQPRAUNKJFIBRP-UHFFFAOYSA-N
XLogP2.60
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.60
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-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine (CID 62730460) is 1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine is CCCCOCCn1nc(C)c(C(C)NC)c1C.
What is the InChIKey of 1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
The InChIKey is JQPRAUNKJFIBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-6-7-9-18-10-8-17-13(4)14(11(2)15-5)12(3)16-17/h11,15H,6-10H2,1-5H3.
What are the key properties of 1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
1-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine has a molecular weight of 253.39 g/mol, XLogP of 2.60, 8 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-dimethylpyrazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 62730460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).