2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide

C₁₅H₁₉BrN₄O₂ — CID 119127821

About 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide

2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide (PubChem CID 119127821) has the molecular formula C₁₅H₁₉BrN₄O₂ and a molecular weight of 367.25 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide
• PubChem CID: 119127821
• Molecular Formula: C₁₅H₁₉BrN₄O₂
• Molecular Weight: 367.25 g/mol
• Exact Mass: 366.07
• IUPAC Name: 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide
• SMILES: COc1ccc(Br)c(C(=O)NCCCNCc2ccn[nH]2)c1
• InChI: InChI=1S/C15H19BrN4O2/c1-22-12-3-4-14(16)13(9-12)15(21)18-7-2-6-17-10-11-5-8-19-20-11/h3-5,8-9,17H,2,6-7,10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: CNPYFSWPNRUIGH-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.25
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide?

The IUPAC name of 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide (CID 119127821) is 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide.

What is the SMILES notation for 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide?

The canonical SMILES for 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide is COc1ccc(Br)c(C(=O)NCCCNCc2ccn[nH]2)c1.

What is the InChIKey of 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide?

The InChIKey is CNPYFSWPNRUIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O2/c1-22-12-3-4-14(16)13(9-12)15(21)18-7-2-6-17-10-11-5-8-19-20-11/h3-5,8-9,17H,2,6-7,10H2,1H3,(H,18,21)(H,19,20).

What are the key properties of 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide?

2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide has a molecular weight of 367.25 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-methoxy-N-[3-(1H-pyrazol-5-ylmethylamino)propyl]benzamide is sourced from PubChem (CID 119127821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 119127821 — identifiers, structure, computed properties (public domain)

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