1-(4-nitrophenyl)-3,5-diphenylpyrazole

C21H15N3O2 — CID 680475

IUPAC1-(4-nitrophenyl)-3,5-diphenylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C21H15N3O2/c25-24(26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-15H
InChIKeyPXCMBYXFVRQYSH-UHFFFAOYSA-N
MW341.37 g/mol
LogP5.11
Rot. Bonds4

About 1-(4-nitrophenyl)-3,5-diphenylpyrazole

1-(4-nitrophenyl)-3,5-diphenylpyrazole (PubChem CID 680475) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3,5-diphenylpyrazole.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3,5-diphenylpyrazole
PubChem CID680475
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name1-(4-nitrophenyl)-3,5-diphenylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C21H15N3O2/c25-24(26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-15H
InChIKeyPXCMBYXFVRQYSH-UHFFFAOYSA-N
XLogP5.11
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.11
H-Bond Donors ≤ 50
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 1-(4-nitrophenyl)-3,5-diphenylpyrazole?
The IUPAC name of 1-(4-nitrophenyl)-3,5-diphenylpyrazole (CID 680475) is 1-(4-nitrophenyl)-3,5-diphenylpyrazole.
What is the SMILES notation for 1-(4-nitrophenyl)-3,5-diphenylpyrazole?
The canonical SMILES for 1-(4-nitrophenyl)-3,5-diphenylpyrazole is O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3,5-diphenylpyrazole?
The InChIKey is PXCMBYXFVRQYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-24(26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-15H.
What are the key properties of 1-(4-nitrophenyl)-3,5-diphenylpyrazole?
1-(4-nitrophenyl)-3,5-diphenylpyrazole has a molecular weight of 341.37 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3,5-diphenylpyrazole is sourced from PubChem (CID 680475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).