3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole

C8H8N6O4 — CID 12996048

IUPAC3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole
SMILESCc1nn(-c2[nH]ncc2[N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8N6O4/c1-4-7(14(17)18)5(2)12(11-4)8-6(13(15)16)3-9-10-8/h3H,1-2H3,(H,9,10)
InChIKeyUSYMTSCYGXMVJZ-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.03
Rot. Bonds3

About 3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole

3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole (PubChem CID 12996048) has the molecular formula C8H8N6O4 and a molecular weight of 252.19 g/mol. Its IUPAC name is 3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole
PubChem CID12996048
Molecular FormulaC8H8N6O4
Molecular Weight252.19 g/mol
Exact Mass252.06
IUPAC Name3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole
SMILESCc1nn(-c2[nH]ncc2[N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8N6O4/c1-4-7(14(17)18)5(2)12(11-4)8-6(13(15)16)3-9-10-8/h3H,1-2H3,(H,9,10)
InChIKeyUSYMTSCYGXMVJZ-UHFFFAOYSA-N
XLogP1.03
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole?
The IUPAC name of 3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole (CID 12996048) is 3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole?
The canonical SMILES for 3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole is Cc1nn(-c2[nH]ncc2[N+](=O)[O-])c(C)c1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole?
The InChIKey is USYMTSCYGXMVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O4/c1-4-7(14(17)18)5(2)12(11-4)8-6(13(15)16)3-9-10-8/h3H,1-2H3,(H,9,10).
What are the key properties of 3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole?
3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole has a molecular weight of 252.19 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-nitro-1-(4-nitro-1H-pyrazol-5-yl)pyrazole is sourced from PubChem (CID 12996048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).