4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C26H22I2N4O3 — CID 126053235

About 4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 126053235) has the molecular formula C26H22I2N4O3 and a molecular weight of 692.29 g/mol. Its IUPAC name is 4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
• PubChem CID: 126053235
• Molecular Formula: C26H22I2N4O3
• Molecular Weight: 692.29 g/mol
• Exact Mass: 691.98
• IUPAC Name: 4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(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(OCc2cccc3ccccc23)c(I)c1)c1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C26H22I2N4O3/c1-13-21(25(33)31-29-13)23(22-14(2)30-32-26(22)34)17-10-19(27)24(20(28)11-17)35-12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,23H,12H2,1-2H3,(H2,29,31,33)(H2,30,32,34)
• InChIKey: MMYFJLRZYQTDRV-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 106.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.29
LogP ≤ 5	5.46
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-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The IUPAC name of 4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 126053235) is 4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

What is the SMILES notation for 4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The canonical SMILES for 4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(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(OCc2cccc3ccccc23)c(I)c1)c1c(C)[nH][nH]c1=O.

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

The InChIKey is MMYFJLRZYQTDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22I2N4O3/c1-13-21(25(33)31-29-13)23(22-14(2)30-32-26(22)34)17-10-19(27)24(20(28)11-17)35-12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,23H,12H2,1-2H3,(H2,29,31,33)(H2,30,32,34).

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

4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 692.29 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126053235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).