1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one

C30H28N4O5 — CID 1274959

About 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one (PubChem CID 1274959) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one
• PubChem CID: 1274959
• Molecular Formula: C30H28N4O5
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one
• SMILES: COc1cc(C=C2N=C(c3ccccc3)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C30H28N4O5/c1-19-26(30(36)34(32(19)2)22-14-10-7-11-15-22)33-28(21-12-8-6-9-13-21)31-23(29(33)35)16-20-17-24(37-3)27(39-5)25(18-20)38-4/h6-18H,1-5H3
• InChIKey: MSQJDZCLPLEIQW-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 87.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one?

The IUPAC name of 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one (CID 1274959) is 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one.

What is the SMILES notation for 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one?

The canonical SMILES for 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one is COc1cc(C=C2N=C(c3ccccc3)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc(OC)c1OC.

What is the InChIKey of 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one?

The InChIKey is MSQJDZCLPLEIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-19-26(30(36)34(32(19)2)22-14-10-7-11-15-22)33-28(21-12-8-6-9-13-21)31-23(29(33)35)16-20-17-24(37-3)27(39-5)25(18-20)38-4/h6-18H,1-5H3.

What are the key properties of 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one?

1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one has a molecular weight of 524.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethyl-4-[5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-1-yl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 1274959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).