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

C23H23FN4O2 — CID 53029178

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

N-(2-ethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 53029178) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(2-ethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 53029178
• Molecular Formula: C23H23FN4O2
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.18
• IUPAC Name: N-(2-ethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CCc1ccccc1NC(=O)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O
• InChI: InChI=1S/C23H23FN4O2/c1-2-17-8-3-4-10-19(17)25-22(29)20-14-21-23(30)27(11-6-12-28(21)26-20)15-16-7-5-9-18(24)13-16/h3-5,7-10,13-14H,2,6,11-12,15H2,1H3,(H,25,29)
• InChIKey: VTQCYAIXTMSGHD-UHFFFAOYSA-N
• XLogP: 3.88
• 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	406.46
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(2-ethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 53029178) is N-(2-ethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

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

The canonical SMILES for N-(2-ethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CCc1ccccc1NC(=O)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O.

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

The InChIKey is VTQCYAIXTMSGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-2-17-8-3-4-10-19(17)25-22(29)20-14-21-23(30)27(11-6-12-28(21)26-20)15-16-7-5-9-18(24)13-16/h3-5,7-10,13-14H,2,6,11-12,15H2,1H3,(H,25,29).

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

N-(2-ethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-5-[(3-fluorophenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 53029178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).