2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine

C₁₆H₂₁Cl₂N₃ — CID 107102651

About 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine

2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine (PubChem CID 107102651) has the molecular formula C₁₆H₂₁Cl₂N₃ and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine.

Molecular Properties

• Compound Name: 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine
• PubChem CID: 107102651
• Molecular Formula: C₁₆H₂₁Cl₂N₃
• Molecular Weight: 326.27 g/mol
• Exact Mass: 325.11
• IUPAC Name: 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine
• SMILES: CCc1nn(CC)c(CC(N)c2cccc(Cl)c2C)c1Cl
• InChI: InChI=1S/C16H21Cl2N3/c1-4-14-16(18)15(21(5-2)20-14)9-13(19)11-7-6-8-12(17)10(11)3/h6-8,13H,4-5,9,19H2,1-3H3
• InChIKey: IOXALPSGRAHWNO-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 43.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.27
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine?

The IUPAC name of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine (CID 107102651) is 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine.

What is the SMILES notation for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine?

The canonical SMILES for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine is CCc1nn(CC)c(CC(N)c2cccc(Cl)c2C)c1Cl.

What is the InChIKey of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine?

The InChIKey is IOXALPSGRAHWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3/c1-4-14-16(18)15(21(5-2)20-14)9-13(19)11-7-6-8-12(17)10(11)3/h6-8,13H,4-5,9,19H2,1-3H3.

What are the key properties of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine?

2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine has a molecular weight of 326.27 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3-chloro-2-methylphenyl)ethanamine is sourced from PubChem (CID 107102651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107102651 — identifiers, structure, computed properties (public domain)

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