5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C25H27ClN4O4 — CID 20964808

About 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 20964808) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 20964808
• Molecular Formula: C25H27ClN4O4
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.17
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CCOc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(Cl)cc2)C3=O)cc1OC
• InChI: InChI=1S/C25H27ClN4O4/c1-3-34-22-10-7-18(13-23(22)33-2)15-27-24(31)20-14-21-25(32)29(11-4-12-30(21)28-20)16-17-5-8-19(26)9-6-17/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,27,31)
• InChIKey: CURZLAPVPRHORP-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 20964808) is 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCOc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(Cl)cc2)C3=O)cc1OC.

What is the InChIKey of 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is CURZLAPVPRHORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-3-34-22-10-7-18(13-23(22)33-2)15-27-24(31)20-14-21-25(32)29(11-4-12-30(21)28-20)16-17-5-8-19(26)9-6-17/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,27,31).

What are the key properties of 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 20964808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).