2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine

C16H28BrN3 — CID 107189630

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine
SMILESCNC(Cc1c(Br)c(C)nn1C)C1CCCCC1(C)C
InChIInChI=1S/C16H28BrN3/c1-11-15(17)14(20(5)19-11)10-13(18-4)12-8-6-7-9-16(12,2)3/h12-13,18H,6-10H2,1-5H3
InChIKeyWHQDUTRUJQZWDE-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.84
Rot. Bonds4

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine (PubChem CID 107189630) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine
PubChem CID107189630
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine
SMILESCNC(Cc1c(Br)c(C)nn1C)C1CCCCC1(C)C
InChIInChI=1S/C16H28BrN3/c1-11-15(17)14(20(5)19-11)10-13(18-4)12-8-6-7-9-16(12,2)3/h12-13,18H,6-10H2,1-5H3
InChIKeyWHQDUTRUJQZWDE-UHFFFAOYSA-N
XLogP3.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 105161027
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105160976
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-[1-(2-methylpropyl)cyclopentyl]ethanamine
CID 105000202
1-(2,2-dimethylcyclohexyl)-N-methyl-2-(1-methylimidazol-2-yl)ethanamine
CID 107189965
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(4-methylmorpholin-2-yl)ethanamine
CID 79093448
1-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-hydroxyethyl]cyclopentan-1-ol
CID 103448231
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanol
CID 80603146
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)cyclohexyl]ethanol
CID 79066422
1-(2,2-dimethylcyclohexyl)-2-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
CID 107189434
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopentylpropan-2-ol
CID 115814579
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cycloheptylpropan-2-yl]hydrazine
CID 105317779
2-(3-bromo-4-fluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine
CID 107188023

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine (CID 107189630) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine is CNC(Cc1c(Br)c(C)nn1C)C1CCCCC1(C)C.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine?
The InChIKey is WHQDUTRUJQZWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-11-15(17)14(20(5)19-11)10-13(18-4)12-8-6-7-9-16(12,2)3/h12-13,18H,6-10H2,1-5H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine has a molecular weight of 342.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine is sourced from PubChem (CID 107189630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).