N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide

C₁₃H₁₂BrN₃O₃ — CID 19294800

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 19294800) has the molecular formula C₁₃H₁₂BrN₃O₃ and a molecular weight of 338.16 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 19294800
• Molecular Formula: C₁₃H₁₂BrN₃O₃
• Molecular Weight: 338.16 g/mol
• Exact Mass: 337.01
• IUPAC Name: N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: Cn1ncc(Br)c1CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12BrN3O3/c1-17-10(9(14)5-16-17)6-15-13(18)8-2-3-11-12(4-8)20-7-19-11/h2-5H,6-7H2,1H3,(H,15,18)
• InChIKey: ZHOAHFSQDFGOBV-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.16
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 19294800) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cn1ncc(Br)c1CNC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is ZHOAHFSQDFGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-17-10(9(14)5-16-17)6-15-13(18)8-2-3-11-12(4-8)20-7-19-11/h2-5H,6-7H2,1H3,(H,15,18).

What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 338.16 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 19294800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19294800 — identifiers, structure, computed properties (public domain)

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