methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate

C29H26Cl2N2O3 — CID 68876040

About methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate

methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate (PubChem CID 68876040) has the molecular formula C29H26Cl2N2O3 and a molecular weight of 521.44 g/mol. Its IUPAC name is methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate
• PubChem CID: 68876040
• Molecular Formula: C29H26Cl2N2O3
• Molecular Weight: 521.44 g/mol
• Exact Mass: 520.13
• IUPAC Name: methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate
• SMILES: COC(=O)/C=C/C(Cc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(OC)cc2)n1)c1cccc(C)c1
• InChI: InChI=1S/C29H26Cl2N2O3/c1-19-5-4-6-20(15-19)21(8-14-29(34)36-3)16-23-18-28(22-7-13-26(30)27(31)17-22)33(32-23)24-9-11-25(35-2)12-10-24/h4-15,17-18,21H,16H2,1-3H3/b14-8+
• InChIKey: OJMUJWPBQJLQJU-RIYZIHGNSA-N
• XLogP: 7.22
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate?

The IUPAC name of methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate (CID 68876040) is methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate.

What is the SMILES notation for methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate?

The canonical SMILES for methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate is COC(=O)/C=C/C(Cc1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(OC)cc2)n1)c1cccc(C)c1.

What is the InChIKey of methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate?

The InChIKey is OJMUJWPBQJLQJU-RIYZIHGNSA-N. The full InChI is InChI=1S/C29H26Cl2N2O3/c1-19-5-4-6-20(15-19)21(8-14-29(34)36-3)16-23-18-28(22-7-13-26(30)27(31)17-22)33(32-23)24-9-11-25(35-2)12-10-24/h4-15,17-18,21H,16H2,1-3H3/b14-8+.

What are the key properties of methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate?

methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate has a molecular weight of 521.44 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate is sourced from PubChem (CID 68876040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).