4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole

C6H5N5O2 — CID 4243675

IUPAC4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1-c1cn[nH]c1
InChIInChI=1S/C6H5N5O2/c12-11(13)5-3-9-10-6(5)4-1-7-8-2-4/h1-3H,(H,7,8)(H,9,10)
InChIKeyLOUAXHZQPUJJBD-UHFFFAOYSA-N
MW179.14 g/mol
LogP0.71
Rot. Bonds2

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

4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole (PubChem CID 4243675) has the molecular formula C6H5N5O2 and a molecular weight of 179.14 g/mol. Its IUPAC name is 4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole
PubChem CID4243675
Molecular FormulaC6H5N5O2
Molecular Weight179.14 g/mol
Exact Mass179.04
IUPAC Name4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1-c1cn[nH]c1
InChIInChI=1S/C6H5N5O2/c12-11(13)5-3-9-10-6(5)4-1-7-8-2-4/h1-3H,(H,7,8)(H,9,10)
InChIKeyLOUAXHZQPUJJBD-UHFFFAOYSA-N
XLogP0.71
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole?
The IUPAC name of 4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole (CID 4243675) is 4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole.
What is the SMILES notation for 4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole?
The canonical SMILES for 4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1-c1cn[nH]c1.
What is the InChIKey of 4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole?
The InChIKey is LOUAXHZQPUJJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O2/c12-11(13)5-3-9-10-6(5)4-1-7-8-2-4/h1-3H,(H,7,8)(H,9,10).
What are the key properties of 4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole?
4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole has a molecular weight of 179.14 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-(1H-pyrazol-4-yl)-1H-pyrazole is sourced from PubChem (CID 4243675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).