4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C24H27N5O2 — CID 110091687

About 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110091687) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 110091687
• Molecular Formula: C24H27N5O2
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.22
• IUPAC Name: 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: CCCN1CCN(C(=O)c2ccn[nH]2)CC(Cc2ccccc2-c2cccnc2)C1=O
• InChI: InChI=1S/C24H27N5O2/c1-2-12-28-13-14-29(24(31)22-9-11-26-27-22)17-20(23(28)30)15-18-6-3-4-8-21(18)19-7-5-10-25-16-19/h3-11,16,20H,2,12-15,17H2,1H3,(H,26,27)
• InChIKey: ZSMFSENMDJRZGM-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110091687) is 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ccn[nH]2)CC(Cc2ccccc2-c2cccnc2)C1=O.

What is the InChIKey of 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is ZSMFSENMDJRZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-2-12-28-13-14-29(24(31)22-9-11-26-27-22)17-20(23(28)30)15-18-6-3-4-8-21(18)19-7-5-10-25-16-19/h3-11,16,20H,2,12-15,17H2,1H3,(H,26,27).

What are the key properties of 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 417.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propyl-1-(1H-pyrazole-5-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110091687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).