2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one

C30H22Cl4I2N4O3 — CID 21232106

About 2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one

2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 21232106) has the molecular formula C30H22Cl4I2N4O3 and a molecular weight of 882.15 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
• PubChem CID: 21232106
• Molecular Formula: C30H22Cl4I2N4O3
• Molecular Weight: 882.15 g/mol
• Exact Mass: 879.85
• IUPAC Name: 2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
• SMILES: C=CCOc1c(I)cc(I)cc1C(c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
• InChI: InChI=1S/C30H22Cl4I2N4O3/c1-4-9-43-28-19(10-16(35)11-24(28)36)27(25-14(2)37-39(29(25)41)17-5-7-20(31)22(33)12-17)26-15(3)38-40(30(26)42)18-6-8-21(32)23(34)13-18/h4-8,10-13,27,37-38H,1,9H2,2-3H3
• InChIKey: LFOSXXBWJXFHTN-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.15
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 21232106) is 2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one is C=CCOc1c(I)cc(I)cc1C(c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O.

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

The InChIKey is LFOSXXBWJXFHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl4I2N4O3/c1-4-9-43-28-19(10-16(35)11-24(28)36)27(25-14(2)37-39(29(25)41)17-5-7-20(31)22(33)12-17)26-15(3)38-40(30(26)42)18-6-8-21(32)23(34)13-18/h4-8,10-13,27,37-38H,1,9H2,2-3H3.

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

2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 882.15 g/mol, XLogP of 8.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-4-[[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3,5-diiodo-2-prop-2-enoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 21232106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).