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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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).