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

C23H18N4O4 — CID 135645862

IUPAC3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCOc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C23H18N4O4/c1-31-19-12-10-15(11-13-19)20-21(22(28)27(26-20)18-8-3-2-4-9-18)25-24-17-7-5-6-16(14-17)23(29)30/h2-14,26H,1H3,(H,29,30)/b25-24+
InChIKeyRRNITGGQNHSLED-OCOZRVBESA-N
MW414.42 g/mol
LogP4.95
Rot. Bonds6

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

3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 135645862) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID135645862
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCOc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C23H18N4O4/c1-31-19-12-10-15(11-13-19)20-21(22(28)27(26-20)18-8-3-2-4-9-18)25-24-17-7-5-6-16(14-17)23(29)30/h2-14,26H,1H3,(H,29,30)/b25-24+
InChIKeyRRNITGGQNHSLED-OCOZRVBESA-N
XLogP4.95
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[[2-(4-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 163347408
2,5-diphenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazol-3-one
CID 3109349
4-[(3-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
CID 5220984
ethyl 4-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 3109345
4-methoxy-N-[(3-oxo-2-phenyl-4-phenyldiazenyl-1H-pyrazol-5-yl)methylideneamino]benzamide
CID 3807082
4-[(2-methoxyphenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 5238721
3-amino-4-[(3-methoxyphenyl)diazenyl]-2-phenyl-1H-pyrazol-5-one
CID 135431486
4-[(4-chlorophenyl)diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3109320
4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
CID 3332411
4-nitroso-5-[4-(4-nitroso-3-oxo-2-phenyl-1H-pyrazol-5-yl)phenyl]-2-phenyl-1H-pyrazol-3-one
CID 139222390
4-[[4-chloro-3-(trifluoromethyl)phenyl]diazenyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 3359212
4-[[5-(4-nitrophenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzamide
CID 3109388

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid (CID 135645862) is 3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid is COc1ccc(-c2[nH]n(-c3ccccc3)c(=O)c2/N=N/c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is RRNITGGQNHSLED-OCOZRVBESA-N. The full InChI is InChI=1S/C23H18N4O4/c1-31-19-12-10-15(11-13-19)20-21(22(28)27(26-20)18-8-3-2-4-9-18)25-24-17-7-5-6-16(14-17)23(29)30/h2-14,26H,1H3,(H,29,30)/b25-24+.
What are the key properties of 3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid?
3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 414.42 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methoxyphenyl)-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135645862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).