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

C34H27BrI2N4O3 — CID 126373831

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

4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 126373831) has the molecular formula C34H27BrI2N4O3 and a molecular weight of 873.33 g/mol. Its IUPAC name is 4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
• PubChem CID: 126373831
• Molecular Formula: C34H27BrI2N4O3
• Molecular Weight: 873.33 g/mol
• Exact Mass: 871.94
• IUPAC Name: 4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
• SMILES: Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
• InChI: InChI=1S/C34H27BrI2N4O3/c1-18-3-9-21(10-4-18)30-28(33(42)40-38-30)27(29-31(39-41-34(29)43)22-11-5-19(2)6-12-22)23-15-25(36)32(26(37)16-23)44-17-20-7-13-24(35)14-8-20/h3-16,27H,17H2,1-2H3,(H2,38,40,42)(H2,39,41,43)
• InChIKey: HFDPGKPATVMYBY-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 106.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.33
LogP ≤ 5	8.40
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-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?

The IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 126373831) is 4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

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

The canonical SMILES for 4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1.

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

The InChIKey is HFDPGKPATVMYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrI2N4O3/c1-18-3-9-21(10-4-18)30-28(33(42)40-38-30)27(29-31(39-41-34(29)43)22-11-5-19(2)6-12-22)23-15-25(36)32(26(37)16-23)44-17-20-7-13-24(35)14-8-20/h3-16,27H,17H2,1-2H3,(H2,38,40,42)(H2,39,41,43).

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

4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 873.33 g/mol, XLogP of 8.40, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126373831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).