[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone

C29H27ClN4O3 — CID 42759340

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone (PubChem CID 42759340) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
• PubChem CID: 42759340
• Molecular Formula: C29H27ClN4O3
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.18
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
• SMILES: Cc1ccc(-n2nc(-c3ccccc3Cl)cc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
• InChI: InChI=1S/C29H27ClN4O3/c1-20-6-9-22(10-7-20)34-26(17-25(31-34)23-4-2-3-5-24(23)30)29(35)33-14-12-32(13-15-33)18-21-8-11-27-28(16-21)37-19-36-27/h2-11,16-17H,12-15,18-19H2,1H3
• InChIKey: WMYIPQUHJKJVST-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone (CID 42759340) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone is Cc1ccc(-n2nc(-c3ccccc3Cl)cc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?

The InChIKey is WMYIPQUHJKJVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-20-6-9-22(10-7-20)34-26(17-25(31-34)23-4-2-3-5-24(23)30)29(35)33-14-12-32(13-15-33)18-21-8-11-27-28(16-21)37-19-36-27/h2-11,16-17H,12-15,18-19H2,1H3.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone has a molecular weight of 515.01 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 42759340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).