[5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium

C27H22N7O+ — CID 168936430

IUPAC[5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium
SMILESNc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/[NH+]=N/c2ccc(/N=N/c3ccccc3)cc2)cc1
InChIInChI=1S/C27H21N7O/c28-20-13-11-19(12-14-20)25-26(27(35)34(33-25)24-9-5-2-6-10-24)32-31-23-17-15-22(16-18-23)30-29-21-7-3-1-4-8-21/h1-18,33H,28H2/p+1/b30-29+,32-31+
InChIKeyADQUJCQTVWZJRR-PNBBGTCESA-O
MW460.52 g/mol
LogP5.33
Rot. Bonds6

About [5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium

[5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium (PubChem CID 168936430) has the molecular formula C27H22N7O+ and a molecular weight of 460.52 g/mol. Its IUPAC name is [5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium.

Molecular Properties

Compound Name[5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium
PubChem CID168936430
Molecular FormulaC27H22N7O+
Molecular Weight460.52 g/mol
Exact Mass460.19
IUPAC Name[5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium
SMILESNc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/[NH+]=N/c2ccc(/N=N/c3ccccc3)cc2)cc1
InChIInChI=1S/C27H21N7O/c28-20-13-11-19(12-14-20)25-26(27(35)34(33-25)24-9-5-2-6-10-24)32-31-23-17-15-22(16-18-23)30-29-21-7-3-1-4-8-21/h1-18,33H,28H2/p+1/b30-29+,32-31+
InChIKeyADQUJCQTVWZJRR-PNBBGTCESA-O
XLogP5.33
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium?
The IUPAC name of [5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium (CID 168936430) is [5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium.
What is the SMILES notation for [5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium?
The canonical SMILES for [5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium is Nc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/[NH+]=N/c2ccc(/N=N/c3ccccc3)cc2)cc1.
What is the InChIKey of [5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium?
The InChIKey is ADQUJCQTVWZJRR-PNBBGTCESA-O. The full InChI is InChI=1S/C27H21N7O/c28-20-13-11-19(12-14-20)25-26(27(35)34(33-25)24-9-5-2-6-10-24)32-31-23-17-15-22(16-18-23)30-29-21-7-3-1-4-8-21/h1-18,33H,28H2/p+1/b30-29+,32-31+.
What are the key properties of [5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium?
[5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium has a molecular weight of 460.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]-(4-phenyldiazenylphenyl)iminoazanium is sourced from PubChem (CID 168936430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).