1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

C27H32N4O2 — CID 110229408

About 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110229408) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 110229408
• Molecular Formula: C27H32N4O2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.25
• IUPAC Name: 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: Cn1nc(C(C)(C)C)cc1C(=O)N1CCNC(=O)C(Cc2ccccc2-c2ccccc2)C1
• InChI: InChI=1S/C27H32N4O2/c1-27(2,3)24-17-23(30(4)29-24)26(33)31-15-14-28-25(32)21(18-31)16-20-12-8-9-13-22(20)19-10-6-5-7-11-19/h5-13,17,21H,14-16,18H2,1-4H3,(H,28,32)
• InChIKey: YGKSVVRNJLSLAD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 110229408) is 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is Cn1nc(C(C)(C)C)cc1C(=O)N1CCNC(=O)C(Cc2ccccc2-c2ccccc2)C1.

What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is YGKSVVRNJLSLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-27(2,3)24-17-23(30(4)29-24)26(33)31-15-14-28-25(32)21(18-31)16-20-12-8-9-13-22(20)19-10-6-5-7-11-19/h5-13,17,21H,14-16,18H2,1-4H3,(H,28,32).

What are the key properties of 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?

1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 444.58 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110229408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).