1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone

C16H25N3O — CID 116586028

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
SMILESCc1cc(CC(=O)C2CCC3CCCCC3N2)n(C)n1
InChIInChI=1S/C16H25N3O/c1-11-9-13(19(2)18-11)10-16(20)15-8-7-12-5-3-4-6-14(12)17-15/h9,12,14-15,17H,3-8,10H2,1-2H3
InChIKeyMMCLKRHBCBJCED-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.15
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone (PubChem CID 116586028) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
PubChem CID116586028
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone
SMILESCc1cc(CC(=O)C2CCC3CCCCC3N2)n(C)n1
InChIInChI=1S/C16H25N3O/c1-11-9-13(19(2)18-11)10-16(20)15-8-7-12-5-3-4-6-14(12)17-15/h9,12,14-15,17H,3-8,10H2,1-2H3
InChIKeyMMCLKRHBCBJCED-UHFFFAOYSA-N
XLogP2.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone
CID 116586065
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116586079
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
CID 116585916
1-cyclohexyl-3-(2,5-dimethylpyrazol-3-yl)-1-hydroxypropan-2-one
CID 103457452
1-cyclohexyl-3-(2,5-dimethylpyrazol-3-yl)propan-2-one
CID 114979014
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-fluorophenyl)ethanone
CID 116585974
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(4-iodophenyl)ethanone
CID 116586076
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-ylmethyl)-2,5-dimethylpyrazol-3-amine
CID 103569096
1-[4-(aminomethyl)cyclohexyl]-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 116592412
1-[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl]-3,3-dimethylbutan-1-one
CID 157455031
2-(2,5-dimethylpyrazol-3-yl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450683
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-3-ethylpentan-1-one
CID 116586061

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone (CID 116586028) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone is Cc1cc(CC(=O)C2CCC3CCCCC3N2)n(C)n1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone?
The InChIKey is MMCLKRHBCBJCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-11-9-13(19(2)18-11)10-16(20)15-8-7-12-5-3-4-6-14(12)17-15/h9,12,14-15,17H,3-8,10H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone has a molecular weight of 275.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2,5-dimethylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116586028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).