N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

C₁₀H₁₆BrN₃O₂ — CID 106156313

About N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 106156313) has the molecular formula C₁₀H₁₆BrN₃O₂ and a molecular weight of 290.16 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
• PubChem CID: 106156313
• Molecular Formula: C₁₀H₁₆BrN₃O₂
• Molecular Weight: 290.16 g/mol
• Exact Mass: 289.04
• IUPAC Name: N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
• SMILES: COCC(CCBr)NC(=O)c1cn[nH]c1C
• InChI: InChI=1S/C10H16BrN3O2/c1-7-9(5-12-14-7)10(15)13-8(3-4-11)6-16-2/h5,8H,3-4,6H2,1-2H3,(H,12,14)(H,13,15)
• InChIKey: ZETSRGLVRBQSNG-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 67.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.16
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?

The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide (CID 106156313) is N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide.

What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?

The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide is COCC(CCBr)NC(=O)c1cn[nH]c1C.

What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?

The InChIKey is ZETSRGLVRBQSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-7-9(5-12-14-7)10(15)13-8(3-4-11)6-16-2/h5,8H,3-4,6H2,1-2H3,(H,12,14)(H,13,15).

What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide?

N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 290.16 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 106156313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106156313 — identifiers, structure, computed properties (public domain)

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