4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one

C₁₆H₁₉ClN₄O — CID 146130340

About 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one

4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one (PubChem CID 146130340) has the molecular formula C₁₆H₁₉ClN₄O and a molecular weight of 318.81 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one
• PubChem CID: 146130340
• Molecular Formula: C₁₆H₁₉ClN₄O
• Molecular Weight: 318.81 g/mol
• Exact Mass: 318.12
• IUPAC Name: 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one
• SMILES: Cc1nn(-c2ccc(Cl)cc2)cc1CN1CC(=O)NC(C)C1
• InChI: InChI=1S/C16H19ClN4O/c1-11-7-20(10-16(22)18-11)8-13-9-21(19-12(13)2)15-5-3-14(17)4-6-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: BGWLWNGTCHCYOC-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.81
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one?

The IUPAC name of 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one (CID 146130340) is 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one.

What is the SMILES notation for 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one?

The canonical SMILES for 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one is Cc1nn(-c2ccc(Cl)cc2)cc1CN1CC(=O)NC(C)C1.

What is the InChIKey of 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one?

The InChIKey is BGWLWNGTCHCYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-11-7-20(10-16(22)18-11)8-13-9-21(19-12(13)2)15-5-3-14(17)4-6-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,22).

What are the key properties of 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one?

4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one has a molecular weight of 318.81 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-6-methylpiperazin-2-one is sourced from PubChem (CID 146130340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146130340 — identifiers, structure, computed properties (public domain)

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