3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole

C21H15N3O2 — CID 46888159

IUPAC3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccc3-c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C21H15N3O2/c25-24(26)17-12-10-16(11-13-17)20-14-21(23-22-20)19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-14H,(H,22,23)
InChIKeyIFGDHDQVAAPPSX-UHFFFAOYSA-N
MW341.37 g/mol
LogP5.32
Rot. Bonds4

About 3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole

3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole (PubChem CID 46888159) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole
PubChem CID46888159
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(-c2cc(-c3ccccc3-c3ccccc3)[nH]n2)cc1
InChIInChI=1S/C21H15N3O2/c25-24(26)17-12-10-16(11-13-17)20-14-21(23-22-20)19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-14H,(H,22,23)
InChIKeyIFGDHDQVAAPPSX-UHFFFAOYSA-N
XLogP5.32
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.32
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 3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole?
The IUPAC name of 3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole (CID 46888159) is 3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole?
The canonical SMILES for 3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole is O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3-c3ccccc3)[nH]n2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole?
The InChIKey is IFGDHDQVAAPPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-24(26)17-12-10-16(11-13-17)20-14-21(23-22-20)19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-14H,(H,22,23).
What are the key properties of 3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole?
3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole has a molecular weight of 341.37 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-5-(2-phenylphenyl)-1H-pyrazole is sourced from PubChem (CID 46888159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).