4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole

C9H5N9O6 — CID 4996484

IUPAC4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole
SMILESO=[N+]([O-])c1c(-c2cnn([N+](=O)[O-])c2)n[nH]c1-c1cnn([N+](=O)[O-])c1
InChIInChI=1S/C9H5N9O6/c19-16(20)9-7(5-1-10-14(3-5)17(21)22)12-13-8(9)6-2-11-15(4-6)18(23)24/h1-4H,(H,12,13)
InChIKeyUBBYYFZSKCYOBC-UHFFFAOYSA-N
MW335.20 g/mol
LogP0.12
Rot. Bonds5

About 4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole

4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole (PubChem CID 4996484) has the molecular formula C9H5N9O6 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole
PubChem CID4996484
Molecular FormulaC9H5N9O6
Molecular Weight335.20 g/mol
Exact Mass335.04
IUPAC Name4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole
SMILESO=[N+]([O-])c1c(-c2cnn([N+](=O)[O-])c2)n[nH]c1-c1cnn([N+](=O)[O-])c1
InChIInChI=1S/C9H5N9O6/c19-16(20)9-7(5-1-10-14(3-5)17(21)22)12-13-8(9)6-2-11-15(4-6)18(23)24/h1-4H,(H,12,13)
InChIKeyUBBYYFZSKCYOBC-UHFFFAOYSA-N
XLogP0.12
TPSA193.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.20
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-3-(1H-pyrazol-4-yl)-5-(4-pyrazolylidene)-1,2-dihydropyrazole
CID 3112996
4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole
CID 4243675
3,5-Bis(4-methylpyrazolyl)-4-methylpyrazole
CID 129651009
4-nitroso-5-(1H-pyrazol-4-yl)-1H-pyrazole
CID 89063481
4,4'-dinitro-3,3'-bis(1H-pyrazole)
CID 3089388
1-Methyl-4-[3-(1-methylpyrazol-4-yl)-4-nitropyrazol-5-yl]pyrazole
CID 17382668
[4-(4-methyl-1H-pyrazol-5-yl)-1,2,5-oxadiazol-3-yl]methanamine
CID 95936360
4-Nitro-3-(4-nitro-5-pyrazol-4-ylpyrazol-3-yl)-5-pyrazol-4-ylpyrazole
CID 135399519
5-(4-nitro-1H-pyrazol-3-yl)-1H-pyrazol-4-amine
CID 165685407

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole?
The IUPAC name of 4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole (CID 4996484) is 4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole.
What is the SMILES notation for 4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole?
The canonical SMILES for 4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole is O=[N+]([O-])c1c(-c2cnn([N+](=O)[O-])c2)n[nH]c1-c1cnn([N+](=O)[O-])c1.
What is the InChIKey of 4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole?
The InChIKey is UBBYYFZSKCYOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N9O6/c19-16(20)9-7(5-1-10-14(3-5)17(21)22)12-13-8(9)6-2-11-15(4-6)18(23)24/h1-4H,(H,12,13).
What are the key properties of 4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole?
4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole has a molecular weight of 335.20 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3,5-bis(1-nitropyrazol-4-yl)-1H-pyrazole is sourced from PubChem (CID 4996484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).