[2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone

C₁₃H₂₂N₄O — CID 116639984

About [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone

[2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone (PubChem CID 116639984) has the molecular formula C₁₃H₂₂N₄O and a molecular weight of 250.35 g/mol. Its IUPAC name is [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
• PubChem CID: 116639984
• Molecular Formula: C₁₃H₂₂N₄O
• Molecular Weight: 250.35 g/mol
• Exact Mass: 250.18
• IUPAC Name: [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
• SMILES: Cc1cc(C(=O)N2CCCCCC2CN)n(C)n1
• InChI: InChI=1S/C13H22N4O/c1-10-8-12(16(2)15-10)13(18)17-7-5-3-4-6-11(17)9-14/h8,11H,3-7,9,14H2,1-2H3
• InChIKey: ALYKTTQZBDNMHP-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.35
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?

The IUPAC name of [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone (CID 116639984) is [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone.

What is the SMILES notation for [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?

The canonical SMILES for [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCCCCC2CN)n(C)n1.

What is the InChIKey of [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?

The InChIKey is ALYKTTQZBDNMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-8-12(16(2)15-10)13(18)17-7-5-3-4-6-11(17)9-14/h8,11H,3-7,9,14H2,1-2H3.

What are the key properties of [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?

[2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 250.35 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(aminomethyl)azepan-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 116639984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116639984 — identifiers, structure, computed properties (public domain)

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