3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione

C27H28FN5O4 — CID 46138962

About 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione

3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione (PubChem CID 46138962) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione
• PubChem CID: 46138962
• Molecular Formula: C27H28FN5O4
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.21
• IUPAC Name: 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione
• SMILES: CCN1CCN(C2=C(c3c(C)[nH]n(-c4ccc(OC)cc4)c3=O)C(=O)N(c3ccccc3F)C2=O)CC1
• InChI: InChI=1S/C27H28FN5O4/c1-4-30-13-15-31(16-14-30)24-23(25(34)32(27(24)36)21-8-6-5-7-20(21)28)22-17(2)29-33(26(22)35)18-9-11-19(37-3)12-10-18/h5-12,29H,4,13-16H2,1-3H3
• InChIKey: FTZXQUIYHNSVMC-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 90.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione?

The IUPAC name of 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione (CID 46138962) is 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione.

What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione?

The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione is CCN1CCN(C2=C(c3c(C)[nH]n(-c4ccc(OC)cc4)c3=O)C(=O)N(c3ccccc3F)C2=O)CC1.

What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione?

The InChIKey is FTZXQUIYHNSVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-4-30-13-15-31(16-14-30)24-23(25(34)32(27(24)36)21-8-6-5-7-20(21)28)22-17(2)29-33(26(22)35)18-9-11-19(37-3)12-10-18/h5-12,29H,4,13-16H2,1-3H3.

What are the key properties of 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione?

3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione has a molecular weight of 505.55 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione is sourced from PubChem (CID 46138962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).