1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one

C₁₅H₁₈N₄O — CID 126655465

About 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one

1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one (PubChem CID 126655465) has the molecular formula C₁₅H₁₈N₄O and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one
• PubChem CID: 126655465
• Molecular Formula: C₁₅H₁₈N₄O
• Molecular Weight: 270.34 g/mol
• Exact Mass: 270.15
• IUPAC Name: 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one
• SMILES: O=C1CCN(c2ccn(Cc3ccccc3)n2)CCN1
• InChI: InChI=1S/C15H18N4O/c20-15-7-9-18(11-8-16-15)14-6-10-19(17-14)12-13-4-2-1-3-5-13/h1-6,10H,7-9,11-12H2,(H,16,20)
• InChIKey: DSNGSVOKDAPLLY-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.34
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one?

The IUPAC name of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one (CID 126655465) is 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one.

What is the SMILES notation for 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one?

The canonical SMILES for 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one is O=C1CCN(c2ccn(Cc3ccccc3)n2)CCN1.

What is the InChIKey of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one?

The InChIKey is DSNGSVOKDAPLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c20-15-7-9-18(11-8-16-15)14-6-10-19(17-14)12-13-4-2-1-3-5-13/h1-6,10H,7-9,11-12H2,(H,16,20).

What are the key properties of 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one?

1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one has a molecular weight of 270.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpyrazol-3-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 126655465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126655465 — identifiers, structure, computed properties (public domain)

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