2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine

C16H27ClN4 — CID 115997943

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine
SMILESCCc1nn(C)c(CC(N)C2CC3CCC(C2)N3C)c1Cl
InChIInChI=1S/C16H27ClN4/c1-4-14-16(17)15(21(3)19-14)9-13(18)10-7-11-5-6-12(8-10)20(11)2/h10-13H,4-9,18H2,1-3H3
InChIKeyDFMXULWQJGKZEO-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.38
Rot. Bonds4

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine (PubChem CID 115997943) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine
PubChem CID115997943
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine
SMILESCCc1nn(C)c(CC(N)C2CC3CCC(C2)N3C)c1Cl
InChIInChI=1S/C16H27ClN4/c1-4-14-16(17)15(21(3)19-14)9-13(18)10-7-11-5-6-12(8-10)20(11)2/h10-13H,4-9,18H2,1-3H3
InChIKeyDFMXULWQJGKZEO-UHFFFAOYSA-N
XLogP2.38
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bicyclo[3.1.0]hexanyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 104998503
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603768
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 104998501
1-(6-bicyclo[3.1.0]hexanyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanol
CID 115813057
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603689
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-1,3-dimethylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]hydrazine
CID 105265889
4-chloro-5-[2-(chloromethyl)-3,3-dimethylbutyl]-3-ethyl-1-methylpyrazole
CID 83143178
[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
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-cyclopropyl-N-propylbutan-2-amine
CID 104998602

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine (CID 115997943) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine is CCc1nn(C)c(CC(N)C2CC3CCC(C2)N3C)c1Cl.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine?
The InChIKey is DFMXULWQJGKZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-4-14-16(17)15(21(3)19-14)9-13(18)10-7-11-5-6-12(8-10)20(11)2/h10-13H,4-9,18H2,1-3H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine has a molecular weight of 310.87 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanamine is sourced from PubChem (CID 115997943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).