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

C22H20BrClN4O2 — CID 20964817

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

N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 20964817) has the molecular formula C22H20BrClN4O2 and a molecular weight of 487.79 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 20964817
• Molecular Formula: C22H20BrClN4O2
• Molecular Weight: 487.79 g/mol
• Exact Mass: 486.05
• IUPAC Name: N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: O=C(NCc1cccc(Br)c1)c1cc2n(n1)CCCN(Cc1ccc(Cl)cc1)C2=O
• InChI: InChI=1S/C22H20BrClN4O2/c23-17-4-1-3-16(11-17)13-25-21(29)19-12-20-22(30)27(9-2-10-28(20)26-19)14-15-5-7-18(24)8-6-15/h1,3-8,11-12H,2,9-10,13-14H2,(H,25,29)
• InChIKey: ZKBGXMJBROXFDM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.79
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 20964817) is N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

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

The canonical SMILES for N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is O=C(NCc1cccc(Br)c1)c1cc2n(n1)CCCN(Cc1ccc(Cl)cc1)C2=O.

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

The InChIKey is ZKBGXMJBROXFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O2/c23-17-4-1-3-16(11-17)13-25-21(29)19-12-20-22(30)27(9-2-10-28(20)26-19)14-15-5-7-18(24)8-6-15/h1,3-8,11-12H,2,9-10,13-14H2,(H,25,29).

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

N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 487.79 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-5-[(4-chlorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 20964817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).