4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate

C6H4N8O9 — CID 139179043

IUPAC4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate
SMILESO.O=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H2N8O8.H2O/c15-11(16)3-1(4(8-7-3)12(17)18)2-5(13(19)20)9-10-6(2)14(21)22;/h(H,7,8)(H,9,10);1H2
InChIKeyQKHFVIVIYPYDKC-UHFFFAOYSA-N
MW332.15 g/mol
LogP-0.39
Rot. Bonds5

About 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate

4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate (PubChem CID 139179043) has the molecular formula C6H4N8O9 and a molecular weight of 332.15 g/mol. Its IUPAC name is 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate.

Molecular Properties

Compound Name4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate
PubChem CID139179043
Molecular FormulaC6H4N8O9
Molecular Weight332.15 g/mol
Exact Mass332.01
IUPAC Name4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate
SMILESO.O=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H2N8O8.H2O/c15-11(16)3-1(4(8-7-3)12(17)18)2-5(13(19)20)9-10-6(2)14(21)22;/h(H,7,8)(H,9,10);1H2
InChIKeyQKHFVIVIYPYDKC-UHFFFAOYSA-N
XLogP-0.39
TPSA261.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
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

3-(3,5-dinitro-1H-pyrazol-4-yl)-4-nitro-1,2,5-oxadiazole
CID 136069466
3,3',5,5'-Tetranitro-4,4'-bipyrazole
CID 139179042
4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine
CID 102507099
4-(3,5-dinitro-1H-pyrazol-4-yl)-5-nitro-2H-triazole
CID 136798502

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate?
The IUPAC name of 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate (CID 139179043) is 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate.
What is the SMILES notation for 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate?
The canonical SMILES for 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate is O.O=[N+]([O-])c1n[nH]c([N+](=O)[O-])c1-c1c([N+](=O)[O-])n[nH]c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate?
The InChIKey is QKHFVIVIYPYDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N8O8.H2O/c15-11(16)3-1(4(8-7-3)12(17)18)2-5(13(19)20)9-10-6(2)14(21)22;/h(H,7,8)(H,9,10);1H2.
What are the key properties of 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate?
4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate has a molecular weight of 332.15 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitro-1H-pyrazol-4-yl)-3,5-dinitro-1H-pyrazole;hydrate is sourced from PubChem (CID 139179043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).