[3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone

C23H26N4O — CID 146042703

About [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone

[3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 146042703) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

• Compound Name: [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
• PubChem CID: 146042703
• Molecular Formula: C23H26N4O
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.21
• IUPAC Name: [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
• SMILES: CN(C)c1cccc(C(=O)N2CCc3c(-c4ccccc4)nn(C)c3CC2)c1
• InChI: InChI=1S/C23H26N4O/c1-25(2)19-11-7-10-18(16-19)23(28)27-14-12-20-21(13-15-27)26(3)24-22(20)17-8-5-4-6-9-17/h4-11,16H,12-15H2,1-3H3
• InChIKey: LEJFTZRUHWATMD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

The IUPAC name of [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (CID 146042703) is [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.

What is the SMILES notation for [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

The canonical SMILES for [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is CN(C)c1cccc(C(=O)N2CCc3c(-c4ccccc4)nn(C)c3CC2)c1.

What is the InChIKey of [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

The InChIKey is LEJFTZRUHWATMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-25(2)19-11-7-10-18(16-19)23(28)27-14-12-20-21(13-15-27)26(3)24-22(20)17-8-5-4-6-9-17/h4-11,16H,12-15H2,1-3H3.

What are the key properties of [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?

[3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 374.49 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 146042703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).