4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C22H19ClI2N4O3 — CID 126053621

About 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 126053621) has the molecular formula C22H19ClI2N4O3 and a molecular weight of 676.68 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
• PubChem CID: 126053621
• Molecular Formula: C22H19ClI2N4O3
• Molecular Weight: 676.68 g/mol
• Exact Mass: 675.92
• IUPAC Name: 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
• SMILES: Cc1[nH][nH]c(=O)c1C(c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1)c1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C22H19ClI2N4O3/c1-10-17(21(30)28-26-10)19(18-11(2)27-29-22(18)31)13-7-15(24)20(16(25)8-13)32-9-12-3-5-14(23)6-4-12/h3-8,19H,9H2,1-2H3,(H2,26,28,30)(H2,27,29,31)
• InChIKey: NSBJGPJRSMCGNI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 106.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 126053621) is 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

What is the SMILES notation for 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The canonical SMILES for 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1cc(I)c(OCc2ccc(Cl)cc2)c(I)c1)c1c(C)[nH][nH]c1=O.

What is the InChIKey of 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The InChIKey is NSBJGPJRSMCGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClI2N4O3/c1-10-17(21(30)28-26-10)19(18-11(2)27-29-22(18)31)13-7-15(24)20(16(25)8-13)32-9-12-3-5-14(23)6-4-12/h3-8,19H,9H2,1-2H3,(H2,26,28,30)(H2,27,29,31).

What are the key properties of 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 676.68 g/mol, XLogP of 4.96, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126053621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).