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

C16H31N3 — CID 82697460

IUPAC1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
SMILESCCc1nn(CCC(C)(C)C)c(CC)c1C(C)NC
InChIInChI=1S/C16H31N3/c1-8-13-15(12(3)17-7)14(9-2)19(18-13)11-10-16(4,5)6/h12,17H,8-11H2,1-7H3
InChIKeyOTKGLYBVFYINTG-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.72
Rot. Bonds6

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

1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine (PubChem CID 82697460) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
PubChem CID82697460
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
SMILESCCc1nn(CCC(C)(C)C)c(CC)c1C(C)NC
InChIInChI=1S/C16H31N3/c1-8-13-15(12(3)17-7)14(9-2)19(18-13)11-10-16(4,5)6/h12,17H,8-11H2,1-7H3
InChIKeyOTKGLYBVFYINTG-UHFFFAOYSA-N
XLogP3.72
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine (CID 82697460) is 1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine is CCc1nn(CCC(C)(C)C)c(CC)c1C(C)NC.
What is the InChIKey of 1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine?
The InChIKey is OTKGLYBVFYINTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-8-13-15(12(3)17-7)14(9-2)19(18-13)11-10-16(4,5)6/h12,17H,8-11H2,1-7H3.
What are the key properties of 1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine?
1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine has a molecular weight of 265.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylbutyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 82697460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).