[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C32H34N4O2 — CID 42660638

About [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 42660638) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 42660638
• Molecular Formula: C32H34N4O2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.27
• IUPAC Name: [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: COc1cccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)n(-c3cc(C)ccc3C)n2)c1
• InChI: InChI=1S/C32H34N4O2/c1-24-14-15-25(2)30(21-24)36-31(23-29(33-36)27-12-7-13-28(22-27)38-3)32(37)35-19-17-34(18-20-35)16-8-11-26-9-5-4-6-10-26/h4-15,21-23H,16-20H2,1-3H3/b11-8+
• InChIKey: CJKPRCAKGTULFE-DHZHZOJOSA-N
• XLogP: 5.64
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 42660638) is [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)n(-c3cc(C)ccc3C)n2)c1.

What is the InChIKey of [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is CJKPRCAKGTULFE-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-24-14-15-25(2)30(21-24)36-31(23-29(33-36)27-12-7-13-28(22-27)38-3)32(37)35-19-17-34(18-20-35)16-8-11-26-9-5-4-6-10-26/h4-15,21-23H,16-20H2,1-3H3/b11-8+.

What are the key properties of [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 506.65 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42660638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).