4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole

C₉H₁₅ClN₂ — CID 121212794

About 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole

4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole (PubChem CID 121212794) has the molecular formula C₉H₁₅ClN₂ and a molecular weight of 186.69 g/mol. Its IUPAC name is 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole.

Molecular Properties

• Compound Name: 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole
• PubChem CID: 121212794
• Molecular Formula: C₉H₁₅ClN₂
• Molecular Weight: 186.69 g/mol
• Exact Mass: 186.09
• IUPAC Name: 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole
• SMILES: Cc1[nH]nc(C(C)C)c1CCCl
• InChI: InChI=1S/C9H15ClN2/c1-6(2)9-8(4-5-10)7(3)11-12-9/h6H,4-5H2,1-3H3,(H,11,12)
• InChIKey: KMUIWCXZCFXBTO-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 28.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.69
LogP ≤ 5	2.62
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-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole?

The IUPAC name of 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole (CID 121212794) is 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole.

What is the SMILES notation for 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole?

The canonical SMILES for 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole is Cc1[nH]nc(C(C)C)c1CCCl.

What is the InChIKey of 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole?

The InChIKey is KMUIWCXZCFXBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c1-6(2)9-8(4-5-10)7(3)11-12-9/h6H,4-5H2,1-3H3,(H,11,12).

What are the key properties of 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole?

4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole has a molecular weight of 186.69 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloroethyl)-5-methyl-3-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 121212794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121212794 — identifiers, structure, computed properties (public domain)

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