1-(2,4-dinitrophenyl)-3,5-dinitropyrazole

C9H4N6O8 — CID 163214713

IUPAC1-(2,4-dinitrophenyl)-3,5-dinitropyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C9H4N6O8/c16-12(17)5-1-2-6(7(3-5)13(18)19)11-9(15(22)23)4-8(10-11)14(20)21/h1-4H
InChIKeyGQEVVXYNZVIHIH-UHFFFAOYSA-N
MW324.17 g/mol
LogP1.51
Rot. Bonds5

About 1-(2,4-dinitrophenyl)-3,5-dinitropyrazole

1-(2,4-dinitrophenyl)-3,5-dinitropyrazole (PubChem CID 163214713) has the molecular formula C9H4N6O8 and a molecular weight of 324.17 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-3,5-dinitropyrazole.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-3,5-dinitropyrazole
PubChem CID163214713
Molecular FormulaC9H4N6O8
Molecular Weight324.17 g/mol
Exact Mass324.01
IUPAC Name1-(2,4-dinitrophenyl)-3,5-dinitropyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C9H4N6O8/c16-12(17)5-1-2-6(7(3-5)13(18)19)11-9(15(22)23)4-8(10-11)14(20)21/h1-4H
InChIKeyGQEVVXYNZVIHIH-UHFFFAOYSA-N
XLogP1.51
TPSA190.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-3-N,3-N,5-N,5-N-tetramethylpyrazole-3,5-diamine
CID 15563781
3,5-ditert-butyl-1-(2,4-dinitrophenyl)-4-methylpyrazole
CID 102571886
1-(4-bromophenyl)-3,5-dinitropyrazole
CID 163214709
1-(2,4-dinitrophenyl)-5-phenyl-3-(4-phenylphenyl)pyrazole
CID 23583323
1-(2,4-dinitrophenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridine
CID 5050034
1-(2,4-dinitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 3857701
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(4-fluoro-2-nitrophenyl)-6-nitroindazole
CID 9029813
4-(chloromethyl)-2-(2,4-dinitrophenyl)-5-nitrotriazole
CID 5065708
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate
CID 5211636

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-3,5-dinitropyrazole?
The IUPAC name of 1-(2,4-dinitrophenyl)-3,5-dinitropyrazole (CID 163214713) is 1-(2,4-dinitrophenyl)-3,5-dinitropyrazole.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-3,5-dinitropyrazole?
The canonical SMILES for 1-(2,4-dinitrophenyl)-3,5-dinitropyrazole is O=[N+]([O-])c1ccc(-n2nc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-3,5-dinitropyrazole?
The InChIKey is GQEVVXYNZVIHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N6O8/c16-12(17)5-1-2-6(7(3-5)13(18)19)11-9(15(22)23)4-8(10-11)14(20)21/h1-4H.
What are the key properties of 1-(2,4-dinitrophenyl)-3,5-dinitropyrazole?
1-(2,4-dinitrophenyl)-3,5-dinitropyrazole has a molecular weight of 324.17 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-3,5-dinitropyrazole is sourced from PubChem (CID 163214713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).