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

C25H27N5O3 — CID 42855107

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

N-[2-(benzylamino)-2-oxoethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 42855107) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(benzylamino)-2-oxoethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 42855107
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: N-[2-(benzylamino)-2-oxoethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: Cc1cccc(CN2CCCn3nc(C(=O)NCC(=O)NCc4ccccc4)cc3C2=O)c1
• InChI: InChI=1S/C25H27N5O3/c1-18-7-5-10-20(13-18)17-29-11-6-12-30-22(25(29)33)14-21(28-30)24(32)27-16-23(31)26-15-19-8-3-2-4-9-19/h2-5,7-10,13-14H,6,11-12,15-17H2,1H3,(H,26,31)(H,27,32)
• InChIKey: LNOZKCPHELQNMM-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 42855107) is N-[2-(benzylamino)-2-oxoethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

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

The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1cccc(CN2CCCn3nc(C(=O)NCC(=O)NCc4ccccc4)cc3C2=O)c1.

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

The InChIKey is LNOZKCPHELQNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-7-5-10-20(13-18)17-29-11-6-12-30-22(25(29)33)14-21(28-30)24(32)27-16-23(31)26-15-19-8-3-2-4-9-19/h2-5,7-10,13-14H,6,11-12,15-17H2,1H3,(H,26,31)(H,27,32).

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

N-[2-(benzylamino)-2-oxoethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(benzylamino)-2-oxoethyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 42855107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).