3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole

C22H15F2N3O2 — CID 19586991

IUPAC3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole
SMILESO=[N+]([O-])c1cccc(Cn2nc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H15F2N3O2/c23-18-8-4-16(5-9-18)21-13-22(17-6-10-19(24)11-7-17)26(25-21)14-15-2-1-3-20(12-15)27(28)29/h1-13H,14H2
InChIKeyFJRLFGAEWXTAQY-UHFFFAOYSA-N
MW391.38 g/mol
LogP5.45
Rot. Bonds5

About 3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole

3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole (PubChem CID 19586991) has the molecular formula C22H15F2N3O2 and a molecular weight of 391.38 g/mol. Its IUPAC name is 3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole
PubChem CID19586991
Molecular FormulaC22H15F2N3O2
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole
SMILESO=[N+]([O-])c1cccc(Cn2nc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H15F2N3O2/c23-18-8-4-16(5-9-18)21-13-22(17-6-10-19(24)11-7-17)26(25-21)14-15-2-1-3-20(12-15)27(28)29/h1-13H,14H2
InChIKeyFJRLFGAEWXTAQY-UHFFFAOYSA-N
XLogP5.45
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.38
LogP ≤ 55.45
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-(2-Fluorophenyl)-5-methyl-2-[(3-nitrophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 155591403
1-methyl-5-nitro-3-phenyl-1H-indazole
CID 2986335
5-(4-Nitrophenyl)-1,3-diphenylpyrazole
CID 4350772
5-(4-Fluoro-phenyl)-1-(4-nitro-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 11792223
4-p-Tolyl-7-trifluoromethyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 24979717
3,5-diphenyl-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole
CID 44582009
1-(4-nitrophenyl)-3,5-diphenyl-1H-pyrazole
CID 680475
1H-Pyrazole, 5-(4-nitrophenyl)-1-phenyl-3-(trifluoromethyl)-
CID 11522819
3,5-bis(4-fluorophenyl)-1-phenyl-1H-pyrazole
CID 10711613
3,5-bis(4-fluorophenyl)-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole
CID 44582017
1-Benzyl-3,5-diphenyl-1H-pyrazole
CID 4624980
1-(4-fluorobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 842805

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole?
The IUPAC name of 3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole (CID 19586991) is 3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole?
The canonical SMILES for 3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole is O=[N+]([O-])c1cccc(Cn2nc(-c3ccc(F)cc3)cc2-c2ccc(F)cc2)c1.
What is the InChIKey of 3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole?
The InChIKey is FJRLFGAEWXTAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O2/c23-18-8-4-16(5-9-18)21-13-22(17-6-10-19(24)11-7-17)26(25-21)14-15-2-1-3-20(12-15)27(28)29/h1-13H,14H2.
What are the key properties of 3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole?
3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole has a molecular weight of 391.38 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-fluorophenyl)-1-[(3-nitrophenyl)methyl]pyrazole is sourced from PubChem (CID 19586991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).