6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

C25H28N4O2 — CID 110230248

About 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one (PubChem CID 110230248) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
• PubChem CID: 110230248
• Molecular Formula: C25H28N4O2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.22
• IUPAC Name: 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
• SMILES: CCCN1CCN(C(=O)c2ccn[nH]2)CC(Cc2ccccc2-c2ccccc2)C1=O
• InChI: InChI=1S/C25H28N4O2/c1-2-14-28-15-16-29(25(31)23-12-13-26-27-23)18-21(24(28)30)17-20-10-6-7-11-22(20)19-8-4-3-5-9-19/h3-13,21H,2,14-18H2,1H3,(H,26,27)
• InChIKey: HRFKRLPXOMRKRQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?

The IUPAC name of 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one (CID 110230248) is 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one.

What is the SMILES notation for 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?

The canonical SMILES for 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ccn[nH]2)CC(Cc2ccccc2-c2ccccc2)C1=O.

What is the InChIKey of 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?

The InChIKey is HRFKRLPXOMRKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-14-28-15-16-29(25(31)23-12-13-26-27-23)18-21(24(28)30)17-20-10-6-7-11-22(20)19-8-4-3-5-9-19/h3-13,21H,2,14-18H2,1H3,(H,26,27).

What are the key properties of 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?

6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one has a molecular weight of 416.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110230248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).