4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C16H17IN4O4 — CID 4567228

About 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 4567228) has the molecular formula C16H17IN4O4 and a molecular weight of 456.24 g/mol. Its IUPAC name is 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
• PubChem CID: 4567228
• Molecular Formula: C16H17IN4O4
• Molecular Weight: 456.24 g/mol
• Exact Mass: 456.03
• IUPAC Name: 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
• SMILES: COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(I)c1O
• InChI: InChI=1S/C16H17IN4O4/c1-6-11(15(23)20-18-6)13(12-7(2)19-21-16(12)24)8-4-9(17)14(22)10(5-8)25-3/h4-5,13,22H,1-3H3,(H2,18,20,23)(H2,19,21,24)
• InChIKey: WTWDCDSPWSLHBQ-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 126.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.24
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The IUPAC name of 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 4567228) is 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(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-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The canonical SMILES for 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(I)c1O.

What is the InChIKey of 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The InChIKey is WTWDCDSPWSLHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN4O4/c1-6-11(15(23)20-18-6)13(12-7(2)19-21-16(12)24)8-4-9(17)14(22)10(5-8)25-3/h4-5,13,22H,1-3H3,(H2,18,20,23)(H2,19,21,24).

What are the key properties of 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 456.24 g/mol, XLogP of 1.84, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4567228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).