1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole

C16H9F3N4O4 — CID 3857701

IUPAC1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H9F3N4O4/c17-16(18,19)15-9-13(10-4-2-1-3-5-10)21(20-15)12-7-6-11(22(24)25)8-14(12)23(26)27/h1-9H
InChIKeyXVFHRJJFJAAWAQ-UHFFFAOYSA-N
MW378.27 g/mol
LogP4.37
Rot. Bonds4

About 1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole

1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 3857701) has the molecular formula C16H9F3N4O4 and a molecular weight of 378.27 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID3857701
Molecular FormulaC16H9F3N4O4
Molecular Weight378.27 g/mol
Exact Mass378.06
IUPAC Name1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H9F3N4O4/c17-16(18,19)15-9-13(10-4-2-1-3-5-10)21(20-15)12-7-6-11(22(24)25)8-14(12)23(26)27/h1-9H
InChIKeyXVFHRJJFJAAWAQ-UHFFFAOYSA-N
XLogP4.37
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 54.37
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-phenyl-3-(4-phenylphenyl)pyrazole
CID 23583323
1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 23069975
1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-2-ylpyrazole
CID 154706591
5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10451628
1-(2,4-dinitrophenyl)-5-(4-fluorophenyl)-3-naphthalen-1-ylpyrazole
CID 154725966
3-methyl-4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315633
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
1-(2,5-difluoro-4-methylsulfonylphenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 22747151
2-(2,4-dinitrophenyl)-3,5-diphenyl-1H-tetrazole
CID 88842181
1-(2,4-dinitrophenyl)-3,5-dinitropyrazole
CID 163214713
1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 10780621
5-(4-methyl-3-nitrophenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 22086569

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole (CID 3857701) is 1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is XVFHRJJFJAAWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O4/c17-16(18,19)15-9-13(10-4-2-1-3-5-10)21(20-15)12-7-6-11(22(24)25)8-14(12)23(26)27/h1-9H.
What are the key properties of 1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 378.27 g/mol, XLogP of 4.37, 4 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-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 3857701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).