3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C28H22N4O5 — CID 135922982

IUPAC3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(-c3ccco3)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C
InChIInChI=1S/C28H22N4O5/c1-16-11-12-20(14-17(16)2)32-27(34)25(24(31-32)23-10-5-13-37-23)30-29-22-9-4-8-21(26(22)33)18-6-3-7-19(15-18)28(35)36/h3-15,31,33H,1-2H3,(H,35,36)/b30-29+
InChIKeyBFLAHTMNHIVAML-QVIHXGFCSA-N
MW494.51 g/mol
LogP6.53
Rot. Bonds6

About 3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 135922982) has the molecular formula C28H22N4O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is 3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID135922982
Molecular FormulaC28H22N4O5
Molecular Weight494.51 g/mol
Exact Mass494.16
IUPAC Name3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(-c3ccco3)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C
InChIInChI=1S/C28H22N4O5/c1-16-11-12-20(14-17(16)2)32-27(34)25(24(31-32)23-10-5-13-37-23)30-29-22-9-4-8-21(26(22)33)18-6-3-7-19(15-18)28(35)36/h3-15,31,33H,1-2H3,(H,35,36)/b30-29+
InChIKeyBFLAHTMNHIVAML-QVIHXGFCSA-N
XLogP6.53
TPSA133.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 135922982) is 3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is Cc1ccc(-n2[nH]c(-c3ccco3)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C.
What is the InChIKey of 3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is BFLAHTMNHIVAML-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H22N4O5/c1-16-11-12-20(14-17(16)2)32-27(34)25(24(31-32)23-10-5-13-37-23)30-29-22-9-4-8-21(26(22)33)18-6-3-7-19(15-18)28(35)36/h3-15,31,33H,1-2H3,(H,35,36)/b30-29+.
What are the key properties of 3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 494.51 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(3,4-dimethylphenyl)-5-(furan-2-yl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135922982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).