1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone

C16H27N3O — CID 116604110

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1cc(CC(=O)C2(CN)CCC(C)CC2)n(C)n1
InChIInChI=1S/C16H27N3O/c1-4-13-9-14(19(3)18-13)10-15(20)16(11-17)7-5-12(2)6-8-16/h9,12H,4-8,10-11,17H2,1-3H3
InChIKeyVLCLEDKRHSUGFJ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.25
Rot. Bonds5

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 116604110) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID116604110
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1cc(CC(=O)C2(CN)CCC(C)CC2)n(C)n1
InChIInChI=1S/C16H27N3O/c1-4-13-9-14(19(3)18-13)10-15(20)16(11-17)7-5-12(2)6-8-16/h9,12H,4-8,10-11,17H2,1-3H3
InChIKeyVLCLEDKRHSUGFJ-UHFFFAOYSA-N
XLogP2.25
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 116600727
1-[1-(dimethylamino)cyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 79066115
1-[1-(4-aminophenyl)cyclopropyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116611736
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(1-methoxycycloheptyl)ethanone
CID 116750456
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116604206
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116604079
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580505
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116604011
2-(2,5-dimethylpyrazol-3-yl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450683
1-(2-aminocyclopentyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116580195
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350504
1-(6-azaspiro[2.5]octan-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116573132

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 116604110) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1cc(CC(=O)C2(CN)CCC(C)CC2)n(C)n1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is VLCLEDKRHSUGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-13-9-14(19(3)18-13)10-15(20)16(11-17)7-5-12(2)6-8-16/h9,12H,4-8,10-11,17H2,1-3H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 277.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116604110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).