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

C28H33N5O4 — CID 46050024

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

N-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 46050024) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 46050024
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CCN(CCC(=O)Nc1ccc(OC)cc1)C(=O)c1cc2n(n1)CCCN(Cc1cccc(C)c1)C2=O
• InChI: InChI=1S/C28H33N5O4/c1-4-31(16-13-26(34)29-22-9-11-23(37-3)12-10-22)27(35)24-18-25-28(36)32(14-6-15-33(25)30-24)19-21-8-5-7-20(2)17-21/h5,7-12,17-18H,4,6,13-16,19H2,1-3H3,(H,29,34)
• InChIKey: KAKNPXGSEIPCGM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 46050024) is N-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-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-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for N-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCN(CCC(=O)Nc1ccc(OC)cc1)C(=O)c1cc2n(n1)CCCN(Cc1cccc(C)c1)C2=O.

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

The InChIKey is KAKNPXGSEIPCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-4-31(16-13-26(34)29-22-9-11-23(37-3)12-10-22)27(35)24-18-25-28(36)32(14-6-15-33(25)30-24)19-21-8-5-7-20(2)17-21/h5,7-12,17-18H,4,6,13-16,19H2,1-3H3,(H,29,34).

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

N-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[3-(4-methoxyanilino)-3-oxopropyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 46050024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).