2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone

C16H26ClN3O — CID 79062584

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
SMILESCc1nn(C)c(CC(=O)C2(N(C)C)CCCC(C)C2)c1Cl
InChIInChI=1S/C16H26ClN3O/c1-11-7-6-8-16(10-11,19(3)4)14(21)9-13-15(17)12(2)18-20(13)5/h11H,6-10H2,1-5H3
InChIKeyNKJOTNIQAXUDJS-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.00
Rot. Bonds4

About 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone (PubChem CID 79062584) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
PubChem CID79062584
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
SMILESCc1nn(C)c(CC(=O)C2(N(C)C)CCCC(C)C2)c1Cl
InChIInChI=1S/C16H26ClN3O/c1-11-7-6-8-16(10-11,19(3)4)14(21)9-13-15(17)12(2)18-20(13)5/h11H,6-10H2,1-5H3
InChIKeyNKJOTNIQAXUDJS-UHFFFAOYSA-N
XLogP3.00
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116604206
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanol
CID 79063068
1-(1-aminocyclopentyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116558902
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 113470131
2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79062570
1-[1-(dimethylamino)-3-methylcyclohexyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 79074674
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-methylcyclopentyl)ethanone
CID 107187121
1-[1-(dimethylamino)-3-methylcyclohexyl]-2-thiophen-2-ylethanone
CID 79074375
1-(4-amino-3-methyloxolan-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116563242
2-(2,4-difluorophenyl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79062448
2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79074745
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749703

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone (CID 79062584) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone is Cc1nn(C)c(CC(=O)C2(N(C)C)CCCC(C)C2)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone?
The InChIKey is NKJOTNIQAXUDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-11-7-6-8-16(10-11,19(3)4)14(21)9-13-15(17)12(2)18-20(13)5/h11H,6-10H2,1-5H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone has a molecular weight of 311.86 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone is sourced from PubChem (CID 79062584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).