5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile

C21H19N5O — CID 154565173

About 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile

5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile (PubChem CID 154565173) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile
• PubChem CID: 154565173
• Molecular Formula: C21H19N5O
• Molecular Weight: 357.42 g/mol
• Exact Mass: 357.16
• IUPAC Name: 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile
• SMILES: Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccc(C#N)nc1)CC2
• InChI: InChI=1S/C21H19N5O/c1-25-19-10-12-26(21(27)16-7-8-17(13-22)23-14-16)11-9-18(19)20(24-25)15-5-3-2-4-6-15/h2-8,14H,9-12H2,1H3
• InChIKey: CJJMMAOZROLUFY-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 74.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.42
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile?

The IUPAC name of 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile (CID 154565173) is 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccc(C#N)nc1)CC2.

What is the InChIKey of 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile?

The InChIKey is CJJMMAOZROLUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-25-19-10-12-26(21(27)16-7-8-17(13-22)23-14-16)11-9-18(19)20(24-25)15-5-3-2-4-6-15/h2-8,14H,9-12H2,1H3.

What are the key properties of 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile?

5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile has a molecular weight of 357.42 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridine-2-carbonitrile is sourced from PubChem (CID 154565173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).