N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C24H25N5O3 — CID 91906892

About N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 91906892) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 91906892
• Molecular Formula: C24H25N5O3
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.20
• IUPAC Name: N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CN(C(=O)CN1CCCn2nc(C(=O)NCc3ccccc3)cc2C1=O)c1ccccc1
• InChI: InChI=1S/C24H25N5O3/c1-27(19-11-6-3-7-12-19)22(30)17-28-13-8-14-29-21(24(28)32)15-20(26-29)23(31)25-16-18-9-4-2-5-10-18/h2-7,9-12,15H,8,13-14,16-17H2,1H3,(H,25,31)
• InChIKey: TVWBTRWWVOMAKF-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 91906892) is N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

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

The canonical SMILES for N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(C(=O)CN1CCCn2nc(C(=O)NCc3ccccc3)cc2C1=O)c1ccccc1.

What is the InChIKey of N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is TVWBTRWWVOMAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-27(19-11-6-3-7-12-19)22(30)17-28-13-8-14-29-21(24(28)32)15-20(26-29)23(31)25-16-18-9-4-2-5-10-18/h2-7,9-12,15H,8,13-14,16-17H2,1H3,(H,25,31).

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

N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 91906892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).