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

C30H29ClN4O2 — CID 4016772

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

[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (PubChem CID 4016772) has the molecular formula C30H29ClN4O2 and a molecular weight of 513.04 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
• PubChem CID: 4016772
• Molecular Formula: C30H29ClN4O2
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.20
• IUPAC Name: [1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
• SMILES: COc1cccc(-c2cc(C(=O)N3CCN(CC=Cc4ccccc4)CC3)n(-c3ccccc3Cl)n2)c1
• InChI: InChI=1S/C30H29ClN4O2/c1-37-25-13-7-12-24(21-25)27-22-29(35(32-27)28-15-6-5-14-26(28)31)30(36)34-19-17-33(18-20-34)16-8-11-23-9-3-2-4-10-23/h2-15,21-22H,16-20H2,1H3
• InChIKey: XEBQEDBVFGYQIN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (CID 4016772) is [1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(CC=Cc4ccccc4)CC3)n(-c3ccccc3Cl)n2)c1.

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

The InChIKey is XEBQEDBVFGYQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2/c1-37-25-13-7-12-24(21-25)27-22-29(35(32-27)28-15-6-5-14-26(28)31)30(36)34-19-17-33(18-20-34)16-8-11-23-9-3-2-4-10-23/h2-15,21-22H,16-20H2,1H3.

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

[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone has a molecular weight of 513.04 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4016772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).