1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole

C25H15FN4O4 — CID 154725966

IUPAC1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3cccc4ccccc34)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H15FN4O4/c26-18-10-8-17(9-11-18)24-15-22(21-7-3-5-16-4-1-2-6-20(16)21)27-28(24)23-13-12-19(29(31)32)14-25(23)30(33)34/h1-15H
InChIKeyAMTYUEDXKCFSGU-UHFFFAOYSA-N
MW454.42 g/mol
LogP6.32
Rot. Bonds5

About 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole

1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole (PubChem CID 154725966) has the molecular formula C25H15FN4O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole
PubChem CID154725966
Molecular FormulaC25H15FN4O4
Molecular Weight454.42 g/mol
Exact Mass454.11
IUPAC Name1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3cccc4ccccc34)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H15FN4O4/c26-18-10-8-17(9-11-18)24-15-22(21-7-3-5-16-4-1-2-6-20(16)21)27-28(24)23-13-12-19(29(31)32)14-25(23)30(33)34/h1-15H
InChIKeyAMTYUEDXKCFSGU-UHFFFAOYSA-N
XLogP6.32
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole
CID 154706591
1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole
CID 23583323
1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 3857701
1-(5-fluoro-2-nitrophenyl)naphthalene
CID 121246133
5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole
CID 141141729
1-(4-fluoro-2-nitrophenyl)-6-nitroindazole
CID 9029813
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide
CID 3648030
2-(2,4-dinitrophenyl)-3,5-diphenyl-1H-tetrazole
CID 88842181
6-nitro-1-(6-nitronaphthalen-1-yl)naphthalene
CID 174928469
1-(2,4-dinitrophenyl)-3,5-dinitropyrazole
CID 163214713
1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232861

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole?
The IUPAC name of 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole (CID 154725966) is 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole?
The canonical SMILES for 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole is O=[N+]([O-])c1ccc(-n2nc(-c3cccc4ccccc34)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole?
The InChIKey is AMTYUEDXKCFSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN4O4/c26-18-10-8-17(9-11-18)24-15-22(21-7-3-5-16-4-1-2-6-20(16)21)27-28(24)23-13-12-19(29(31)32)14-25(23)30(33)34/h1-15H.
What are the key properties of 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole?
1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole has a molecular weight of 454.42 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole is sourced from PubChem (CID 154725966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).