2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C17H22N4O2 — CID 53186356

About 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 53186356) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• PubChem CID: 53186356
• Molecular Formula: C17H22N4O2
• Molecular Weight: 314.39 g/mol
• Exact Mass: 314.17
• IUPAC Name: 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• SMILES: CCOc1ccc(-c2cc3n(n2)CCCN(C(=O)NC)C3)cc1
• InChI: InChI=1S/C17H22N4O2/c1-3-23-15-7-5-13(6-8-15)16-11-14-12-20(17(22)18-2)9-4-10-21(14)19-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,22)
• InChIKey: YLGJSZLWWWJZKJ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.39
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?

The IUPAC name of 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 53186356) is 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

What is the SMILES notation for 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?

The canonical SMILES for 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is CCOc1ccc(-c2cc3n(n2)CCCN(C(=O)NC)C3)cc1.

What is the InChIKey of 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?

The InChIKey is YLGJSZLWWWJZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-23-15-7-5-13(6-8-15)16-11-14-12-20(17(22)18-2)9-4-10-21(14)19-16/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,22).

What are the key properties of 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?

2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 53186356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).