4-nitro-5-phenyl-1H-pyrazole

C9H7N3O2 — CID 3608213

IUPAC4-nitro-5-phenyl-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C9H7N3O2/c13-12(14)8-6-10-11-9(8)7-4-2-1-3-5-7/h1-6H,(H,10,11)
InChIKeyYRHDAZUZHQCSCS-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.98
Rot. Bonds2

About 4-nitro-5-phenyl-1H-pyrazole

4-nitro-5-phenyl-1H-pyrazole (PubChem CID 3608213) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-nitro-5-phenyl-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-5-phenyl-1H-pyrazole
PubChem CID3608213
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name4-nitro-5-phenyl-1H-pyrazole
SMILESO=[N+]([O-])c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C9H7N3O2/c13-12(14)8-6-10-11-9(8)7-4-2-1-3-5-7/h1-6H,(H,10,11)
InChIKeyYRHDAZUZHQCSCS-UHFFFAOYSA-N
XLogP1.98
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenyl-1H-pyrazole?
The IUPAC name of 4-nitro-5-phenyl-1H-pyrazole (CID 3608213) is 4-nitro-5-phenyl-1H-pyrazole.
What is the SMILES notation for 4-nitro-5-phenyl-1H-pyrazole?
The canonical SMILES for 4-nitro-5-phenyl-1H-pyrazole is O=[N+]([O-])c1cn[nH]c1-c1ccccc1.
What is the InChIKey of 4-nitro-5-phenyl-1H-pyrazole?
The InChIKey is YRHDAZUZHQCSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-12(14)8-6-10-11-9(8)7-4-2-1-3-5-7/h1-6H,(H,10,11).
What are the key properties of 4-nitro-5-phenyl-1H-pyrazole?
4-nitro-5-phenyl-1H-pyrazole has a molecular weight of 189.17 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-phenyl-1H-pyrazole is sourced from PubChem (CID 3608213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).