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

C21H16ClN3O2 — CID 3065973

IUPAC5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C21H16ClN3O2/c22-17-10-6-15(7-11-17)20-14-21(16-8-12-19(13-9-16)25(26)27)24(23-20)18-4-2-1-3-5-18/h1-13,21H,14H2
InChIKeyZWRGDZVTLHIARY-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.60
Rot. Bonds4

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

5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 3065973) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID3065973
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C21H16ClN3O2/c22-17-10-6-15(7-11-17)20-14-21(16-8-12-19(13-9-16)25(26)27)24(23-20)18-4-2-1-3-5-18/h1-13,21H,14H2
InChIKeyZWRGDZVTLHIARY-UHFFFAOYSA-N
XLogP5.60
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.60
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

3,5-Bis(4-chlorophenyl)-4,5-dihydro-1-phenyl-1H-pyrazole
CID 561652
1-Phenyl-3-(4-nitrophenyl)-2-pyrazoline
CID 622443
3-(4-Chlorophenyl)-4,5-dihydro-1,5-diphenyl-1H-pyrazole
CID 101167
1H-Pyrazole, 3-(4-chlorophenyl)-4,5-dihydro-1-phenyl-
CID 620572
1-[3-(4-Chloro-phenyl)-5-(4-nitro-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 3089508
1-(4-nitrophenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 2827281
5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349864
4-(2-chlorobenzyl)-N-[(E)-1-(4-nitrophenyl)ethylidene]-1-piperazinamine
CID 5726426
4-(4-chlorophenyl)-N-[1-(3-nitrophenyl)ethylidene]-1-piperazinamine
CID 9568066
5-(3-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 248776
4-(4-chlorobenzyl)-N-[(E)-1-(4-nitrophenyl)ethylidene]-1-piperazinamine
CID 5726750
2-Pyrazoline, 5-(p-chloro-phenyl)-1,3-diphenyl-
CID 248777

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole (CID 3065973) is 5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole is O=[N+]([O-])c1ccc(C2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is ZWRGDZVTLHIARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-17-10-6-15(7-11-17)20-14-21(16-8-12-19(13-9-16)25(26)27)24(23-20)18-4-2-1-3-5-18/h1-13,21H,14H2.
What are the key properties of 5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 377.83 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 3065973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).