1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone

C16H27N3O — CID 116600727

IUPAC1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone
SMILESCCc1cc(CC(=O)C2(CN)CCCCC2)n(CC)n1
InChIInChI=1S/C16H27N3O/c1-3-13-10-14(19(4-2)18-13)11-15(20)16(12-17)8-6-5-7-9-16/h10H,3-9,11-12,17H2,1-2H3
InChIKeyMWCFMIIYIBXUDY-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.49
Rot. Bonds6

About 1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone

1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone (PubChem CID 116600727) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone
PubChem CID116600727
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone
SMILESCCc1cc(CC(=O)C2(CN)CCCCC2)n(CC)n1
InChIInChI=1S/C16H27N3O/c1-3-13-10-14(19(4-2)18-13)11-15(20)16(12-17)8-6-5-7-9-16/h10H,3-9,11-12,17H2,1-2H3
InChIKeyMWCFMIIYIBXUDY-UHFFFAOYSA-N
XLogP2.49
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116604110
1-(1-ethylcyclopentyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 115779670
4-amino-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 116550797
2-(1,3-diethylpyrazol-5-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580582
1-[1-(aminomethyl)cycloheptyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602069
1-[1-[(1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797283
1-[1-(dimethylamino)cyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 79066115
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(1-methoxycycloheptyl)ethanone
CID 116750456
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(3-propylpiperidin-3-yl)ethanone
CID 116569789
2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
CID 79117007
1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116602224
1-[(1,3-diethylpyrazol-5-yl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574848

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone (CID 116600727) is 1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone is CCc1cc(CC(=O)C2(CN)CCCCC2)n(CC)n1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone?
The InChIKey is MWCFMIIYIBXUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-13-10-14(19(4-2)18-13)11-15(20)16(12-17)8-6-5-7-9-16/h10H,3-9,11-12,17H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone?
1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone has a molecular weight of 277.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116600727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).