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

C25H15FN4O4 — CID 154706591

IUPAC1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H15FN4O4/c26-20-9-7-17(8-10-20)24-15-22(19-6-5-16-3-1-2-4-18(16)13-19)27-28(24)23-12-11-21(29(31)32)14-25(23)30(33)34/h1-15H
InChIKeyJKQBLNNPTGKOMK-UHFFFAOYSA-N
MW454.42 g/mol
LogP6.32
Rot. Bonds5

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

1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole (PubChem CID 154706591) 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-2-ylpyrazole.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole
PubChem CID154706591
Molecular FormulaC25H15FN4O4
Molecular Weight454.42 g/mol
Exact Mass454.11
IUPAC Name1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H15FN4O4/c26-20-9-7-17(8-10-20)24-15-22(19-6-5-16-3-1-2-4-18(16)13-19)27-28(24)23-12-11-21(29(31)32)14-25(23)30(33)34/h1-15H
InChIKeyJKQBLNNPTGKOMK-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-1-ylpyrazole
CID 154725966
1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole
CID 23583323
1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 3857701
1-(4-fluoro-2-nitrophenyl)-6-nitroindazole
CID 9029813
5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole
CID 141141729
2-(4-fluorophenyl)quinoline;2,4,6-trinitrophenol
CID 13224226
2-(3,5-diphenylpyrazol-1-yl)-5-nitropyridine
CID 12602752
2-(2,4-dinitrophenyl)-3,5-diphenyl-1H-tetrazole
CID 88842181
3-(4-fluorophenyl)-1,5-diphenylpyrazole
CID 14978147
1-(2,4-dinitrophenyl)-3,5-dinitropyrazole
CID 163214713
(5-naphthalen-2-yl-2-nitrophenyl)boronic acid
CID 140808573
2-nitro-7-phenylanthracene
CID 54232737

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole?
The IUPAC name of 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole (CID 154706591) is 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole?
The canonical SMILES for 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole is O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole?
The InChIKey is JKQBLNNPTGKOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN4O4/c26-20-9-7-17(8-10-20)24-15-22(19-6-5-16-3-1-2-4-18(16)13-19)27-28(24)23-12-11-21(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-2-ylpyrazole?
1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-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-2-ylpyrazole is sourced from PubChem (CID 154706591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).