5-(4-nitrophenyl)-1H-pyrazole

C9H7N3O2 — CID 2737071

IUPAC5-(4-nitrophenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)
InChIKeyIPIYADCDDIUVPS-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.98
Rot. Bonds2

About 5-(4-nitrophenyl)-1H-pyrazole

5-(4-nitrophenyl)-1H-pyrazole (PubChem CID 2737071) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1H-pyrazole
PubChem CID2737071
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name5-(4-nitrophenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)
InChIKeyIPIYADCDDIUVPS-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 5-(4-nitrophenyl)-1H-pyrazole?
The IUPAC name of 5-(4-nitrophenyl)-1H-pyrazole (CID 2737071) is 5-(4-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(4-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 5-(4-nitrophenyl)-1H-pyrazole is O=[N+]([O-])c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-1H-pyrazole?
The InChIKey is IPIYADCDDIUVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11).
What are the key properties of 5-(4-nitrophenyl)-1H-pyrazole?
5-(4-nitrophenyl)-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 5-(4-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 2737071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).