3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole

C12H19ClN2 — CID 165496849

IUPAC3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole
SMILESCCC1CCC(Cl)CC1c1ccn(C)n1
InChIInChI=1S/C12H19ClN2/c1-3-9-4-5-10(13)8-11(9)12-6-7-15(2)14-12/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyDSQSSPUGLWCLQB-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.32
Rot. Bonds2

About 3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole

3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole (PubChem CID 165496849) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole
PubChem CID165496849
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole
SMILESCCC1CCC(Cl)CC1c1ccn(C)n1
InChIInChI=1S/C12H19ClN2/c1-3-9-4-5-10(13)8-11(9)12-6-7-15(2)14-12/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyDSQSSPUGLWCLQB-UHFFFAOYSA-N
XLogP3.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole
CID 90435647
5-(4,4-Difluorocyclohexyl)-1-methylpyrazole
CID 132239458
5-(3,3-Difluorocyclohexyl)-1-methylpyrazole
CID 134224471
3-(1-Chloro-2-fluoropropan-2-yl)-1-methylpyrazole
CID 141271850
1-(Difluoromethyl)-3-(2-methylpentyl)pyrazole
CID 155748838
3-Cyclohexyl-1-methylpyrazole
CID 20061010
3-i-propyl-1-(chloromethyl)-1H-pyrazole hydrochloride
CID 23149178
1-(Chloromethyl)-3-propan-2-ylpyrazole
CID 23149179
3-cyclopentyl-1-methyl-1H-pyrazole
CID 23300003
3-Cyclobutyl-1-methyl-1H-pyrazole
CID 23300057
1-Methyl-3-(2-methylpropyl)pyrazole
CID 23573148
1-Chloro-3-methyl-8-(3-propylpyrazol-1-yl)octan-4-amine
CID 57001087

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole?
The IUPAC name of 3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole (CID 165496849) is 3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole.
What is the SMILES notation for 3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole?
The canonical SMILES for 3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole is CCC1CCC(Cl)CC1c1ccn(C)n1.
What is the InChIKey of 3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole?
The InChIKey is DSQSSPUGLWCLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-3-9-4-5-10(13)8-11(9)12-6-7-15(2)14-12/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of 3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole?
3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole has a molecular weight of 226.75 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethylcyclohexyl)-1-methylpyrazole is sourced from PubChem (CID 165496849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).