3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C15H16BrN3O — CID 103313851

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1nn(C2CCc3ccccc3NC2=O)c(C)c1Br
InChIInChI=1S/C15H16BrN3O/c1-9-14(16)10(2)19(18-9)13-8-7-11-5-3-4-6-12(11)17-15(13)20/h3-6,13H,7-8H2,1-2H3,(H,17,20)
InChIKeyIUAJYJQICOQGQT-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.39
Rot. Bonds1

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313851) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313851
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1nn(C2CCc3ccccc3NC2=O)c(C)c1Br
InChIInChI=1S/C15H16BrN3O/c1-9-14(16)10(2)19(18-9)13-8-7-11-5-3-4-6-12(11)17-15(13)20/h3-6,13H,7-8H2,1-2H3,(H,17,20)
InChIKeyIUAJYJQICOQGQT-UHFFFAOYSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313851) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1nn(C2CCc3ccccc3NC2=O)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is IUAJYJQICOQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-9-14(16)10(2)19(18-9)13-8-7-11-5-3-4-6-12(11)17-15(13)20/h3-6,13H,7-8H2,1-2H3,(H,17,20).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 334.22 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).