2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one

C25H21FN4O4 — CID 135687649

About 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135687649) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one
• PubChem CID: 135687649
• Molecular Formula: C25H21FN4O4
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.15
• IUPAC Name: 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/c2cc([N+](=O)[O-])ccc2C)cc1
• InChI: InChI=1S/C25H21FN4O4/c1-15-4-9-20(30(32)33)14-22(15)27-16(2)23-24(17-5-12-21(34-3)13-6-17)28-29(25(23)31)19-10-7-18(26)8-11-19/h4-14,28H,1-3H3/b27-16+
• InChIKey: IHUJNPIPSRMAHZ-JVWAILMASA-N
• XLogP: 5.34
• TPSA: 102.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one (CID 135687649) is 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one?

The canonical SMILES for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/c2cc([N+](=O)[O-])ccc2C)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one?

The InChIKey is IHUJNPIPSRMAHZ-JVWAILMASA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-15-4-9-20(30(32)33)14-22(15)27-16(2)23-24(17-5-12-21(34-3)13-6-17)28-29(25(23)31)19-10-7-18(26)8-11-19/h4-14,28H,1-3H3/b27-16+.

What are the key properties of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one?

2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 460.47 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135687649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).