2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one

C20H19N3O3 — CID 155918475

About 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one

2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one (PubChem CID 155918475) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one.

Molecular Properties

• Compound Name: 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one
• PubChem CID: 155918475
• Molecular Formula: C20H19N3O3
• Molecular Weight: 349.39 g/mol
• Exact Mass: 349.14
• IUPAC Name: 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one
• SMILES: Cc1cc(=O)cc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)o1
• InChI: InChI=1S/C20H19N3O3/c1-13-11-15(24)12-18(26-13)20(25)23-9-7-16-17(8-10-23)21-22-19(16)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,21,22)
• InChIKey: MTTYNRAFMOZQQN-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.39
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one?

The IUPAC name of 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one (CID 155918475) is 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one.

What is the SMILES notation for 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one?

The canonical SMILES for 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one is Cc1cc(=O)cc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)o1.

What is the InChIKey of 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one?

The InChIKey is MTTYNRAFMOZQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-11-15(24)12-18(26-13)20(25)23-9-7-16-17(8-10-23)21-22-19(16)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,21,22).

What are the key properties of 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one?

2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one has a molecular weight of 349.39 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one is sourced from PubChem (CID 155918475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).