5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one

C13H13N3O — CID 614841

IUPAC5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one
SMILESCC1(C)Cc2ccccc2C2=NNC(=O)C2=N1
InChIInChI=1S/C13H13N3O/c1-13(2)7-8-5-3-4-6-9(8)10-11(14-13)12(17)16-15-10/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyWCONCJOQCAAEKO-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.30
Rot. Bonds

About 5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one

5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one (PubChem CID 614841) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one
PubChem CID614841
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one
SMILESCC1(C)Cc2ccccc2C2=NNC(=O)C2=N1
InChIInChI=1S/C13H13N3O/c1-13(2)7-8-5-3-4-6-9(8)10-11(14-13)12(17)16-15-10/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyWCONCJOQCAAEKO-UHFFFAOYSA-N
XLogP1.30
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one?
The IUPAC name of 5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one (CID 614841) is 5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one.
What is the SMILES notation for 5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one?
The canonical SMILES for 5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one is CC1(C)Cc2ccccc2C2=NNC(=O)C2=N1.
What is the InChIKey of 5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one?
The InChIKey is WCONCJOQCAAEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-13(2)7-8-5-3-4-6-9(8)10-11(14-13)12(17)16-15-10/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one?
5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one has a molecular weight of 227.27 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2,6-dihydropyrazolo[4,3-d][3]benzazepin-3-one is sourced from PubChem (CID 614841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).