(3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole

C21H15F2N3O2 — CID 139084581

IUPAC(3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H15F2N3O2/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)25(24-20)18-9-11-19(12-10-18)26(27)28/h1-12,21H,13H2/t21-/m0/s1
InChIKeyQLSAIPYFEZGJBG-NRFANRHFSA-N
MW379.37 g/mol
LogP5.23
Rot. Bonds4

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

(3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole (PubChem CID 139084581) has the molecular formula C21H15F2N3O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is (3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
PubChem CID139084581
Molecular FormulaC21H15F2N3O2
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name(3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H15F2N3O2/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)25(24-20)18-9-11-19(12-10-18)26(27)28/h1-12,21H,13H2/t21-/m0/s1
InChIKeyQLSAIPYFEZGJBG-NRFANRHFSA-N
XLogP5.23
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.37
LogP ≤ 55.23
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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Related Compounds

1H-Pyrazole, 4,5-dihydro-1,3,5-triphenyl-
CID 95937
1-Phenyl-3-(4-nitrophenyl)-2-pyrazoline
CID 622443
5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349864
1-(4-nitrophenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 2827281
5-(3-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 248776
3-methyl-1-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 3095685
2,5-Bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile
CID 3129452
3-tert-butyl-1-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 4588891
3-(4-fluorophenyl)-5-[(E)-2-(4-fluorophenyl)vinyl]-2-phenyl-3,4-dihydropyrazole
CID 5958174
3,5-bis(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 2826072
3-(4-fluorophenyl)-1,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 4528379
3-(2-Fluorophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 5057683

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of (3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole (CID 139084581) is (3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for (3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole is O=[N+]([O-])c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The InChIKey is QLSAIPYFEZGJBG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H15F2N3O2/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)25(24-20)18-9-11-19(12-10-18)26(27)28/h1-12,21H,13H2/t21-/m0/s1.
What are the key properties of (3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
(3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole has a molecular weight of 379.37 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-bis(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 139084581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).