4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole

C₁₀H₁₇BrN₂ — CID 121211454

About 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole

4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole (PubChem CID 121211454) has the molecular formula C₁₀H₁₇BrN₂ and a molecular weight of 245.16 g/mol. Its IUPAC name is 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole.

Molecular Properties

• Compound Name: 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole
• PubChem CID: 121211454
• Molecular Formula: C₁₀H₁₇BrN₂
• Molecular Weight: 245.16 g/mol
• Exact Mass: 244.06
• IUPAC Name: 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole
• SMILES: CCc1n[nH]c(CC(C)C)c1CBr
• InChI: InChI=1S/C10H17BrN2/c1-4-9-8(6-11)10(13-12-9)5-7(2)3/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: AHVJCLDEMCVWMG-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 28.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	245.16
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole?

The IUPAC name of 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole (CID 121211454) is 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole.

What is the SMILES notation for 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole?

The canonical SMILES for 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole is CCc1n[nH]c(CC(C)C)c1CBr.

What is the InChIKey of 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole?

The InChIKey is AHVJCLDEMCVWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2/c1-4-9-8(6-11)10(13-12-9)5-7(2)3/h7H,4-6H2,1-3H3,(H,12,13).

What are the key properties of 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole?

4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole has a molecular weight of 245.16 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-3-ethyl-5-(2-methylpropyl)-1H-pyrazole is sourced from PubChem (CID 121211454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121211454 — identifiers, structure, computed properties (public domain)

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