1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone

C17H29N3O — CID 79063367

IUPAC1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)C2(N(C)C)CCCCCC2)n1
InChIInChI=1S/C17H29N3O/c1-14(2)20-12-9-15(18-20)13-16(21)17(19(3)4)10-7-5-6-8-11-17/h9,12,14H,5-8,10-11,13H2,1-4H3
InChIKeyOWXUARUVHSVOHT-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.23
Rot. Bonds5

About 1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone

1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 79063367) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID79063367
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)C2(N(C)C)CCCCCC2)n1
InChIInChI=1S/C17H29N3O/c1-14(2)20-12-9-15(18-20)13-16(21)17(19(3)4)10-7-5-6-8-11-17/h9,12,14H,5-8,10-11,13H2,1-4H3
InChIKeyOWXUARUVHSVOHT-UHFFFAOYSA-N
XLogP3.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(propan-2-yl)-1H-pyrazol-3-yl]propan-2-one
CID 64773329
2-[1-(1,1-Difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one
CID 170741104
2-[1-(1,1-Difluoroethyl)pyrazol-3-yl]-2-methylcyclopentan-1-one
CID 170741180
(5E)-2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one
CID 178474468
4,4,4-Trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one
CID 64784498
1-(1-Butan-2-ylpyrazol-3-yl)-5,5,5-trifluoropentan-2-one
CID 79953419
5,5,5-Trifluoro-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one
CID 79953566
5,5,5-Trifluoro-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
CID 79953892
1-(1-Butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311478
4,4,4-Trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one
CID 103311479
4,4,4-Trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one
CID 103311551
2-(1-Butan-2-ylpyrazol-3-yl)-1-(4,4-difluorocyclohexyl)ethanone
CID 105105449

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 79063367) is 1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone is CC(C)n1ccc(CC(=O)C2(N(C)C)CCCCCC2)n1.
What is the InChIKey of 1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is OWXUARUVHSVOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-14(2)20-12-9-15(18-20)13-16(21)17(19(3)4)10-7-5-6-8-11-17/h9,12,14H,5-8,10-11,13H2,1-4H3.
What are the key properties of 1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 291.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)cycloheptyl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 79063367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).