5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole

C21H16FN3O2 — CID 2933589

IUPAC5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1cccc(C2CC(c3ccc(F)cc3)=NN2c2ccccc2)c1
InChIInChI=1S/C21H16FN3O2/c22-17-11-9-15(10-12-17)20-14-21(16-5-4-8-19(13-16)25(26)27)24(23-20)18-6-2-1-3-7-18/h1-13,21H,14H2
InChIKeyXHUAMPNSVHVNJY-UHFFFAOYSA-N
MW361.38 g/mol
LogP5.09
Rot. Bonds4

About 5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole

5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 2933589) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID2933589
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1cccc(C2CC(c3ccc(F)cc3)=NN2c2ccccc2)c1
InChIInChI=1S/C21H16FN3O2/c22-17-11-9-15(10-12-17)20-14-21(16-5-4-8-19(13-16)25(26)27)24(23-20)18-6-2-1-3-7-18/h1-13,21H,14H2
InChIKeyXHUAMPNSVHVNJY-UHFFFAOYSA-N
XLogP5.09
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.38
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole (CID 2933589) is 5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole is O=[N+]([O-])c1cccc(C2CC(c3ccc(F)cc3)=NN2c2ccccc2)c1.
What is the InChIKey of 5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is XHUAMPNSVHVNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c22-17-11-9-15(10-12-17)20-14-21(16-5-4-8-19(13-16)25(26)27)24(23-20)18-6-2-1-3-7-18/h1-13,21H,14H2.
What are the key properties of 5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 361.38 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 2933589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).