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

C22H24N4O2 — CID 154564346

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

3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one (PubChem CID 154564346) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
• PubChem CID: 154564346
• Molecular Formula: C22H24N4O2
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.19
• IUPAC Name: 3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
• SMILES: CC(C)c1ccc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)c(=O)[nH]1
• InChI: InChI=1S/C22H24N4O2/c1-14(2)18-9-8-17(21(27)23-18)22(28)26-12-10-16-19(11-13-26)24-25-20(16)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: WNAMLRBDCKWGNR-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 81.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one (CID 154564346) is 3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one.

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

The canonical SMILES for 3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one is CC(C)c1ccc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)c(=O)[nH]1.

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

The InChIKey is WNAMLRBDCKWGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14(2)18-9-8-17(21(27)23-18)22(28)26-12-10-16-19(11-13-26)24-25-20(16)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,23,27)(H,24,25).

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

3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one has a molecular weight of 376.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 154564346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).