1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole

C7H5N7O6 — CID 139214853

IUPAC1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H5N7O6/c1-3-8-4(12(15)16)2-11(3)5-6(13(17)18)9-10-7(5)14(19)20/h2H,1H3,(H,9,10)
InChIKeyKOXAKLNUTUESOQ-UHFFFAOYSA-N
MW283.16 g/mol
LogP0.63
Rot. Bonds4

About 1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole

1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole (PubChem CID 139214853) has the molecular formula C7H5N7O6 and a molecular weight of 283.16 g/mol. Its IUPAC name is 1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole.

Molecular Properties

Compound Name1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole
PubChem CID139214853
Molecular FormulaC7H5N7O6
Molecular Weight283.16 g/mol
Exact Mass283.03
IUPAC Name1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole
SMILESCc1nc([N+](=O)[O-])cn1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H5N7O6/c1-3-8-4(12(15)16)2-11(3)5-6(13(17)18)9-10-7(5)14(19)20/h2H,1H3,(H,9,10)
InChIKeyKOXAKLNUTUESOQ-UHFFFAOYSA-N
XLogP0.63
TPSA175.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-(1H-imidazol-1-yl)-3-methyl-4-nitro-1H-pyrazole
CID 776375
4-Nitro-3-(1,2,4-triazol-4-yl)pyrazole
CID 129763745
5-Imidazol-1-yl-1-methyl-3,4-dinitropyrazole
CID 139214857
3,7-dinitro-5H-imidazo[1,2-b]pyrazole
CID 317500
7-nitro-1H-imidazo[1,2-b]pyrazole
CID 1247222
5-nitro-1-(1H-pyrazol-4-yl)imidazole
CID 53631249
1-(4-nitro-1H-pyrazol-5-yl)-1,2,4-triazole
CID 58827931
4-(1H-imidazol-1-yl)-1H-pyrazol-5-amine
CID 117926225
1-methyl-2-(3-methyl-5-nitro-1H-pyrazol-4-yl)-5-nitroimidazole
CID 135623208
4-nitro-1-(1H-pyrazol-5-yl)imidazole
CID 153526607
6,7-dinitro-1H-imidazo[1,2-b]pyrazole
CID 3631091
2-Methyl-6,7-dinitro-4-imidazolino[1,2-d]pyrazole
CID 39434672

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole?
The IUPAC name of 1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole (CID 139214853) is 1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole.
What is the SMILES notation for 1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole?
The canonical SMILES for 1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole is Cc1nc([N+](=O)[O-])cn1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole?
The InChIKey is KOXAKLNUTUESOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N7O6/c1-3-8-4(12(15)16)2-11(3)5-6(13(17)18)9-10-7(5)14(19)20/h2H,1H3,(H,9,10).
What are the key properties of 1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole?
1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole has a molecular weight of 283.16 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dinitro-1H-pyrazol-4-yl)-2-methyl-4-nitroimidazole is sourced from PubChem (CID 139214853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).