1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione

C28H18F3N3O2 — CID 56673858

IUPAC1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C28H18F3N3O2/c29-28(30,31)25-16-24(19-7-12-23-18(15-19)6-5-17-3-1-2-4-22(17)23)34(32-25)21-10-8-20(9-11-21)33-26(35)13-14-27(33)36/h1-12,15-16H,13-14H2
InChIKeyXIOIZNQRDRVRKZ-UHFFFAOYSA-N
MW485.47 g/mol
LogP6.52
Rot. Bonds3

About 1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione

1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione (PubChem CID 56673858) has the molecular formula C28H18F3N3O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione
PubChem CID56673858
Molecular FormulaC28H18F3N3O2
Molecular Weight485.47 g/mol
Exact Mass485.14
IUPAC Name1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIInChI=1S/C28H18F3N3O2/c29-28(30,31)25-16-24(19-7-12-23-18(15-19)6-5-17-3-1-2-4-22(17)23)34(32-25)21-10-8-20(9-11-21)33-26(35)13-14-27(33)36/h1-12,15-16H,13-14H2
InChIKeyXIOIZNQRDRVRKZ-UHFFFAOYSA-N
XLogP6.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione (CID 56673858) is 1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1.
What is the InChIKey of 1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is XIOIZNQRDRVRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N3O2/c29-28(30,31)25-16-24(19-7-12-23-18(15-19)6-5-17-3-1-2-4-22(17)23)34(32-25)21-10-8-20(9-11-21)33-26(35)13-14-27(33)36/h1-12,15-16H,13-14H2.
What are the key properties of 1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione?
1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 485.47 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 56673858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).