2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine

C17H25N3 — CID 79225696

IUPAC2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1c(C)nn(-c2ccc(C)cc2C)c1C
InChIInChI=1S/C17H25N3/c1-6-18-10-9-16-14(4)19-20(15(16)5)17-8-7-12(2)11-13(17)3/h7-8,11,18H,6,9-10H2,1-5H3
InChIKeyOAZGITYFPNPYMF-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.26
Rot. Bonds5

About 2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine

2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine (PubChem CID 79225696) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
PubChem CID79225696
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1c(C)nn(-c2ccc(C)cc2C)c1C
InChIInChI=1S/C17H25N3/c1-6-18-10-9-16-14(4)19-20(15(16)5)17-8-7-12(2)11-13(17)3/h7-8,11,18H,6,9-10H2,1-5H3
InChIKeyOAZGITYFPNPYMF-UHFFFAOYSA-N
XLogP3.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine (CID 79225696) is 2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine is CCNCCc1c(C)nn(-c2ccc(C)cc2C)c1C.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The InChIKey is OAZGITYFPNPYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-6-18-10-9-16-14(4)19-20(15(16)5)17-8-7-12(2)11-13(17)3/h7-8,11,18H,6,9-10H2,1-5H3.
What are the key properties of 2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine has a molecular weight of 271.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 79225696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).