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

C26H29N5O4 — CID 42855098

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

N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 42855098) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 42855098
• Molecular Formula: C26H29N5O4
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.22
• IUPAC Name: N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: COc1ccc(NC(=O)C(C)NC(=O)c2cc3n(n2)CCCN(Cc2cccc(C)c2)C3=O)cc1
• InChI: InChI=1S/C26H29N5O4/c1-17-6-4-7-19(14-17)16-30-12-5-13-31-23(26(30)34)15-22(29-31)25(33)27-18(2)24(32)28-20-8-10-21(35-3)11-9-20/h4,6-11,14-15,18H,5,12-13,16H2,1-3H3,(H,27,33)(H,28,32)
• InChIKey: RADIOJQOYHRAMJ-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 42855098) is N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-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-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is COc1ccc(NC(=O)C(C)NC(=O)c2cc3n(n2)CCCN(Cc2cccc(C)c2)C3=O)cc1.

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

The InChIKey is RADIOJQOYHRAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-17-6-4-7-19(14-17)16-30-12-5-13-31-23(26(30)34)15-22(29-31)25(33)27-18(2)24(32)28-20-8-10-21(35-3)11-9-20/h4,6-11,14-15,18H,5,12-13,16H2,1-3H3,(H,27,33)(H,28,32).

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

N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 42855098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).