4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C24H24BrClN4O4 — CID 3384402

About 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3384402) has the molecular formula C24H24BrClN4O4 and a molecular weight of 547.84 g/mol. Its IUPAC name is 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
• PubChem CID: 3384402
• Molecular Formula: C24H24BrClN4O4
• Molecular Weight: 547.84 g/mol
• Exact Mass: 546.07
• IUPAC Name: 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
• SMILES: CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C24H24BrClN4O4/c1-4-33-18-10-15(9-16(25)22(18)34-11-14-7-5-6-8-17(14)26)21(19-12(2)27-29-23(19)31)20-13(3)28-30-24(20)32/h5-10,21H,4,11H2,1-3H3,(H2,27,29,31)(H2,28,30,32)
• InChIKey: SUCKWPVPROMMQI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 115.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.84
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The IUPAC name of 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3384402) is 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(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-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The canonical SMILES for 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

The InChIKey is SUCKWPVPROMMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN4O4/c1-4-33-18-10-15(9-16(25)22(18)34-11-14-7-5-6-8-17(14)26)21(19-12(2)27-29-23(19)31)20-13(3)28-30-24(20)32/h5-10,21H,4,11H2,1-3H3,(H2,27,29,31)(H2,28,30,32).

What are the key properties of 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?

4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 547.84 g/mol, XLogP of 4.91, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3384402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).