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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Related Compounds

CID 135449332
CID 135449332
CID 135449331
CID 135449331
CID 135565610
CID 135565610
CID 136036248
CID 136036248
CID 136113727
CID 136113727
CID 136036247
CID 136036247
CID 136205847
CID 136205847
CID 135703394
CID 135703394
CID 135823060
CID 135823060
CID 135922983
CID 135922983
CID 136006463
CID 136006463
CID 136412149
CID 136412149

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).