4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

C34H27I2N5O5 — CID 126374275

About 4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 126374275) has the molecular formula C34H27I2N5O5 and a molecular weight of 839.43 g/mol. Its IUPAC name is 4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
• PubChem CID: 126374275
• Molecular Formula: C34H27I2N5O5
• Molecular Weight: 839.43 g/mol
• Exact Mass: 839.01
• IUPAC Name: 4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[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([N+](=O)[O-])cc3)c(I)c2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
• InChI: InChI=1S/C34H27I2N5O5/c1-18-3-9-21(10-4-18)30-28(33(42)39-37-30)27(29-31(38-40-34(29)43)22-11-5-19(2)6-12-22)23-15-25(35)32(26(36)16-23)46-17-20-7-13-24(14-8-20)41(44)45/h3-16,27H,17H2,1-2H3,(H2,37,39,42)(H2,38,40,43)
• InChIKey: SYNCPQUDYIQUID-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 149.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.43
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 126374275) is 4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[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-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?

The canonical SMILES for 4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[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([N+](=O)[O-])cc3)c(I)c2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1.

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

The InChIKey is SYNCPQUDYIQUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27I2N5O5/c1-18-3-9-21(10-4-18)30-28(33(42)39-37-30)27(29-31(38-40-34(29)43)22-11-5-19(2)6-12-22)23-15-25(35)32(26(36)16-23)46-17-20-7-13-24(14-8-20)41(44)45/h3-16,27H,17H2,1-2H3,(H2,37,39,42)(H2,38,40,43).

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

4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 839.43 g/mol, XLogP of 7.55, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126374275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).