4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid

C23H18N4O3 — CID 163347408

IUPAC4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(-c3ccccc3)c(/N=N/c3ccc(C(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C23H18N4O3/c1-15-7-13-19(14-8-15)27-22(28)21(20(26-27)16-5-3-2-4-6-16)25-24-18-11-9-17(10-12-18)23(29)30/h2-14,26H,1H3,(H,29,30)/b25-24+
InChIKeyBHGODVGMCDMTMT-OCOZRVBESA-N
MW398.42 g/mol
LogP5.25
Rot. Bonds5

About 4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid

4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 163347408) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID163347408
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(-c3ccccc3)c(/N=N/c3ccc(C(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C23H18N4O3/c1-15-7-13-19(14-8-15)27-22(28)21(20(26-27)16-5-3-2-4-6-16)25-24-18-11-9-17(10-12-18)23(29)30/h2-14,26H,1H3,(H,29,30)/b25-24+
InChIKeyBHGODVGMCDMTMT-OCOZRVBESA-N
XLogP5.25
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
4-[(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)diazenyl]benzoic acid
CID 166597262
4-[(4-chlorophenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3109320
4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide
CID 3109388
3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 135645862
2-(4-nitrophenyl)-5-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3109396
4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 3345502
5-methyl-2-[[3-oxo-5-phenyl-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135979722
4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 142488266
4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3359212
4-nitroso-5-[4-(4-nitroso-3-oxo-2-phenyl-1H-pyrazol-5-yl)phenyl]-2-phenyl-1H-pyrazol-3-one
CID 139222390

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid (CID 163347408) is 4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid is Cc1ccc(-n2[nH]c(-c3ccccc3)c(/N=N/c3ccc(C(=O)O)cc3)c2=O)cc1.
What is the InChIKey of 4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is BHGODVGMCDMTMT-OCOZRVBESA-N. The full InChI is InChI=1S/C23H18N4O3/c1-15-7-13-19(14-8-15)27-22(28)21(20(26-27)16-5-3-2-4-6-16)25-24-18-11-9-17(10-12-18)23(29)30/h2-14,26H,1H3,(H,29,30)/b25-24+.
What are the key properties of 4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 163347408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).