4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C22H24BrN3O5 — CID 50887132

About 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 50887132) has the molecular formula C22H24BrN3O5 and a molecular weight of 490.35 g/mol. Its IUPAC name is 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
• PubChem CID: 50887132
• Molecular Formula: C22H24BrN3O5
• Molecular Weight: 490.35 g/mol
• Exact Mass: 489.09
• IUPAC Name: 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
• SMILES: CCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)[N+](=O)[O-])cc1OC
• InChI: InChI=1S/C22H24BrN3O5/c1-5-31-21-17(23)11-15(12-18(21)30-4)20(14(3)26(28)29)19-13(2)24-25(22(19)27)16-9-7-6-8-10-16/h6-12,14,20,24H,5H2,1-4H3
• InChIKey: GTDDJVNVFQBDEV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 99.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.35
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The IUPAC name of 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 50887132) is 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is CCOc1c(Br)cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)[N+](=O)[O-])cc1OC.

What is the InChIKey of 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

The InChIKey is GTDDJVNVFQBDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O5/c1-5-31-21-17(23)11-15(12-18(21)30-4)20(14(3)26(28)29)19-13(2)24-25(22(19)27)16-9-7-6-8-10-16/h6-12,14,20,24H,5H2,1-4H3.

What are the key properties of 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?

4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 490.35 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-nitropropyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 50887132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).