2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine

C16H28ClN3 — CID 80603768

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine
SMILESCCc1nn(C)c(CC(N)C2CCCCCCC2)c1Cl
InChIInChI=1S/C16H28ClN3/c1-3-14-16(17)15(20(2)19-14)11-13(18)12-9-7-5-4-6-8-10-12/h12-13H,3-11,18H2,1-2H3
InChIKeyASEWMOPCUGDOMS-UHFFFAOYSA-N
MW297.87 g/mol
LogP3.87
Rot. Bonds4

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine (PubChem CID 80603768) has the molecular formula C16H28ClN3 and a molecular weight of 297.87 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine
PubChem CID80603768
Molecular FormulaC16H28ClN3
Molecular Weight297.87 g/mol
Exact Mass297.20
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine
SMILESCCc1nn(C)c(CC(N)C2CCCCCCC2)c1Cl
InChIInChI=1S/C16H28ClN3/c1-3-14-16(17)15(20(2)19-14)11-13(18)12-9-7-5-4-6-8-10-12/h12-13H,3-11,18H2,1-2H3
InChIKeyASEWMOPCUGDOMS-UHFFFAOYSA-N
XLogP3.87
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine
CID 115997943
1-(3-bicyclo[3.1.0]hexanyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 104998503
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 104998501
1-[1-amino-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethyl]-N,N-dimethylcyclohexan-1-amine
CID 79062504
1-(6-bicyclo[3.1.0]hexanyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 115813057
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanamine
CID 105001490
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropyl-N-propylbutan-2-amine
CID 104998602
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093475
(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822
[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)ethyl]hydrazine
CID 105316856
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanamine
CID 116761589

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine (CID 80603768) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine is CCc1nn(C)c(CC(N)C2CCCCCCC2)c1Cl.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine?
The InChIKey is ASEWMOPCUGDOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3/c1-3-14-16(17)15(20(2)19-14)11-13(18)12-9-7-5-4-6-8-10-12/h12-13H,3-11,18H2,1-2H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine has a molecular weight of 297.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine is sourced from PubChem (CID 80603768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).