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

C15H18N4O — CID 103313579

IUPAC3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1nn(C2CCc3ccccc3NC2=O)c(C)c1N
InChIInChI=1S/C15H18N4O/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,7-8,16H2,1-2H3,(H,17,20)
InChIKeyLJOBVOCBJHLAMM-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.21
Rot. Bonds1

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

3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313579) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313579
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1nn(C2CCc3ccccc3NC2=O)c(C)c1N
InChIInChI=1S/C15H18N4O/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,7-8,16H2,1-2H3,(H,17,20)
InChIKeyLJOBVOCBJHLAMM-UHFFFAOYSA-N
XLogP2.21
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313579) is 3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1nn(C2CCc3ccccc3NC2=O)c(C)c1N.
What is the InChIKey of 3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is LJOBVOCBJHLAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/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,7-8,16H2,1-2H3,(H,17,20).
What are the key properties of 3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 270.34 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,5-dimethylpyrazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).