(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone

C19H25N3O — CID 136558435

IUPAC(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCc3ccccc3C(C)(C)C2)n(C)n1
InChIInChI=1S/C19H25N3O/c1-5-15-12-17(21(4)20-15)18(23)22-11-10-14-8-6-7-9-16(14)19(2,3)13-22/h6-9,12H,5,10-11,13H2,1-4H3
InChIKeyIZDAXPIDUPJVFQ-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.96
Rot. Bonds2

About (5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone

(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone (PubChem CID 136558435) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is (5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
PubChem CID136558435
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCc3ccccc3C(C)(C)C2)n(C)n1
InChIInChI=1S/C19H25N3O/c1-5-15-12-17(21(4)20-15)18(23)22-11-10-14-8-6-7-9-16(14)19(2,3)13-22/h6-9,12H,5,10-11,13H2,1-4H3
InChIKeyIZDAXPIDUPJVFQ-UHFFFAOYSA-N
XLogP2.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-dimethylpiperazin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 82993688
(3-ethyl-1-methylpyrazol-5-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 154866368
(3-ethyl-1-methylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 66120347
2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 166408913
3-amino-1-(3-ethyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323437
(3-amino-3-cyclopropylazetidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66119791
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 79409981
1-(3-ethyl-1-methylpyrazole-5-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 26320858
1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 138058376
2-[4-(3-ethyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 46957153
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
ethyl (3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42094209

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of (5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone (CID 136558435) is (5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for (5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for (5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2CCc3ccccc3C(C)(C)C2)n(C)n1.
What is the InChIKey of (5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is IZDAXPIDUPJVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-5-15-12-17(21(4)20-15)18(23)22-11-10-14-8-6-7-9-16(14)19(2,3)13-22/h6-9,12H,5,10-11,13H2,1-4H3.
What are the key properties of (5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone?
(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 311.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 136558435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).