3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid

C24H20N4O5 — CID 135528916

IUPAC3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc(OCc3ccccc3)cc2)c(=O)c1/N=N/c1ccc(C(=O)O)cc1O
InChIInChI=1S/C24H20N4O5/c1-15-22(26-25-20-12-7-17(24(31)32)13-21(20)29)23(30)28(27-15)18-8-10-19(11-9-18)33-14-16-5-3-2-4-6-16/h2-13,27,29H,14H2,1H3,(H,31,32)/b26-25+
InChIKeyAHCALDINZNCLAB-OCEACIFDSA-N
MW444.45 g/mol
LogP4.87
Rot. Bonds7

About 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid

3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 135528916) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID135528916
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCc1[nH]n(-c2ccc(OCc3ccccc3)cc2)c(=O)c1/N=N/c1ccc(C(=O)O)cc1O
InChIInChI=1S/C24H20N4O5/c1-15-22(26-25-20-12-7-17(24(31)32)13-21(20)29)23(30)28(27-15)18-8-10-19(11-9-18)33-14-16-5-3-2-4-6-16/h2-13,27,29H,14H2,1H3,(H,31,32)/b26-25+
InChIKeyAHCALDINZNCLAB-OCEACIFDSA-N
XLogP4.87
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.87
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-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid (CID 135528916) is 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid is Cc1[nH]n(-c2ccc(OCc3ccccc3)cc2)c(=O)c1/N=N/c1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is AHCALDINZNCLAB-OCEACIFDSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-15-22(26-25-20-12-7-17(24(31)32)13-21(20)29)23(30)28(27-15)18-8-10-19(11-9-18)33-14-16-5-3-2-4-6-16/h2-13,27,29H,14H2,1H3,(H,31,32)/b26-25+.
What are the key properties of 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid?
3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 444.45 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[5-methyl-3-oxo-2-(4-phenylmethoxyphenyl)-1H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135528916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).