propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C25H26ClIN2O5 — CID 50886987

About propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 50886987) has the molecular formula C25H26ClIN2O5 and a molecular weight of 596.85 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
• PubChem CID: 50886987
• Molecular Formula: C25H26ClIN2O5
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.06
• IUPAC Name: propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
• SMILES: CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)OC(C)C)c3)N=C2C)cc(I)c1OCC
• InChI: InChI=1S/C25H26ClIN2O5/c1-6-32-22-12-16(11-21(27)23(22)33-7-2)10-18-15(5)28-29(24(18)30)17-8-9-20(26)19(13-17)25(31)34-14(3)4/h8-14H,6-7H2,1-5H3/b18-10-
• InChIKey: HXSZPJGBUCTGDU-ZDLGFXPLSA-N
• XLogP: 6.11
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?

The IUPAC name of propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 50886987) is propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

What is the SMILES notation for propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?

The canonical SMILES for propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)OC(C)C)c3)N=C2C)cc(I)c1OCC.

What is the InChIKey of propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?

The InChIKey is HXSZPJGBUCTGDU-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H26ClIN2O5/c1-6-32-22-12-16(11-21(27)23(22)33-7-2)10-18-15(5)28-29(24(18)30)17-8-9-20(26)19(13-17)25(31)34-14(3)4/h8-14H,6-7H2,1-5H3/b18-10-.

What are the key properties of propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?

propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 596.85 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 50886987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).