5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole

C15H11N3O3 — CID 2806183

IUPAC5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(Oc2ccc(-c3ccn[nH]3)cc2)cc1
InChIInChI=1S/C15H11N3O3/c19-18(20)12-3-7-14(8-4-12)21-13-5-1-11(2-6-13)15-9-10-16-17-15/h1-10H,(H,16,17)
InChIKeyXJWFRGPZAYEUPI-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.78
Rot. Bonds4

About 5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole

5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole (PubChem CID 2806183) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole
PubChem CID2806183
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(Oc2ccc(-c3ccn[nH]3)cc2)cc1
InChIInChI=1S/C15H11N3O3/c19-18(20)12-3-7-14(8-4-12)21-13-5-1-11(2-6-13)15-9-10-16-17-15/h1-10H,(H,16,17)
InChIKeyXJWFRGPZAYEUPI-UHFFFAOYSA-N
XLogP3.78
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
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 5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole?
The IUPAC name of 5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole (CID 2806183) is 5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole?
The canonical SMILES for 5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole is O=[N+]([O-])c1ccc(Oc2ccc(-c3ccn[nH]3)cc2)cc1.
What is the InChIKey of 5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole?
The InChIKey is XJWFRGPZAYEUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-18(20)12-3-7-14(8-4-12)21-13-5-1-11(2-6-13)15-9-10-16-17-15/h1-10H,(H,16,17).
What are the key properties of 5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole?
5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole has a molecular weight of 281.27 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-nitrophenoxy)phenyl]-1H-pyrazole is sourced from PubChem (CID 2806183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).