4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C30H28I2N4O3 — CID 91962675

About 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 91962675) has the molecular formula C30H28I2N4O3 and a molecular weight of 746.39 g/mol. Its IUPAC name is 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
• PubChem CID: 91962675
• Molecular Formula: C30H28I2N4O3
• Molecular Weight: 746.39 g/mol
• Exact Mass: 746.03
• IUPAC Name: 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cc(I)cc(I)c1OC(C)C)c1c(C)[nH]n(-c2ccccc2)c1=O
• InChI: InChI=1S/C30H28I2N4O3/c1-17(2)39-28-23(15-20(31)16-24(28)32)27(25-18(3)33-35(29(25)37)21-11-7-5-8-12-21)26-19(4)34-36(30(26)38)22-13-9-6-10-14-22/h5-17,27,33-34H,1-4H3
• InChIKey: HQIIDMKQPOEMQX-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.39
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The IUPAC name of 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 91962675) is 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cc(I)cc(I)c1OC(C)C)c1c(C)[nH]n(-c2ccccc2)c1=O.

What is the InChIKey of 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The InChIKey is HQIIDMKQPOEMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28I2N4O3/c1-17(2)39-28-23(15-20(31)16-24(28)32)27(25-18(3)33-35(29(25)37)21-11-7-5-8-12-21)26-19(4)34-36(30(26)38)22-13-9-6-10-14-22/h5-17,27,33-34H,1-4H3.

What are the key properties of 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 746.39 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-diiodo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 91962675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).