[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C30H30ClN3O3 — CID 2394447

About [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 2394447) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 2394447
• Molecular Formula: C30H30ClN3O3
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.20
• IUPAC Name: [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
• SMILES: Cc1ccc(-n2c(C)cc(C(=O)COC(=O)/C=C/c3c(C)nn(Cc4ccccc4)c3Cl)c2C)cc1C
• InChI: InChI=1S/C30H30ClN3O3/c1-19-11-12-25(15-20(19)2)34-21(3)16-27(23(34)5)28(35)18-37-29(36)14-13-26-22(4)32-33(30(26)31)17-24-9-7-6-8-10-24/h6-16H,17-18H2,1-5H3/b14-13+
• InChIKey: AUQJIDXSTRCSTQ-BUHFOSPRSA-N
• XLogP: 6.36
• TPSA: 66.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 2394447) is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)/C=C/c3c(C)nn(Cc4ccccc4)c3Cl)c2C)cc1C.

What is the InChIKey of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?

The InChIKey is AUQJIDXSTRCSTQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-19-11-12-25(15-20(19)2)34-21(3)16-27(23(34)5)28(35)18-37-29(36)14-13-26-22(4)32-33(30(26)31)17-24-9-7-6-8-10-24/h6-16H,17-18H2,1-5H3/b14-13+.

What are the key properties of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 516.04 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2394447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).