1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C18H20F3N3O — CID 138058376

IUPAC1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC1(C)CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCc2ccccc21
InChIInChI=1S/C18H20F3N3O/c1-17(2)12-23(9-7-13-5-3-4-6-14(13)17)16(25)11-24-10-8-15(22-24)18(19,20)21/h3-6,8,10H,7,9,11-12H2,1-2H3
InChIKeyJGURFAWFNDCRPK-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.26
Rot. Bonds2

About 1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 138058376) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID138058376
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC1(C)CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCc2ccccc21
InChIInChI=1S/C18H20F3N3O/c1-17(2)12-23(9-7-13-5-3-4-6-14(13)17)16(25)11-24-10-8-15(22-24)18(19,20)21/h3-6,8,10H,7,9,11-12H2,1-2H3
InChIKeyJGURFAWFNDCRPK-UHFFFAOYSA-N
XLogP3.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 166408913
4-hydroxy-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxylic acid
CID 119251468
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 43393908
(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 136558435
1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone
CID 124853377
2-[4-[(3-chlorophenoxy)methyl]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110079724
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 55330868
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 43355789
1-[5-(cyclopropylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 133073262
N-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 55674149
2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2809216
1-(oxazinan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 113375826

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 138058376) is 1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is CC1(C)CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCc2ccccc21.
What is the InChIKey of 1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is JGURFAWFNDCRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-17(2)12-23(9-7-13-5-3-4-6-14(13)17)16(25)11-24-10-8-15(22-24)18(19,20)21/h3-6,8,10H,7,9,11-12H2,1-2H3.
What are the key properties of 1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 351.37 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 138058376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).