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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Related Compounds

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CID 86302322
4-[[4-Amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
CID 118737553
3-(2-Methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid
CID 118737555
4-[[4-[(4-Amino-3-propan-2-yloxybenzoyl)amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
CID 155558481
3-hydroxy-4-[[5-methyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]diazenyl]benzoic acid
CID 135528858
3'-{N'-[1-(2,3-dihydro-benzofuran-5-yl)-3-methyl-5-oxo-1,5-dihydro-pyrazol-4-ylidene]-hydrazino}-5'-fluoro-2'-hydroxy-biphenyl-3-carboxylic acid
CID 136006463
3-[2-hydroxy-3-[[5-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 136412149
propyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
CID 136628880
ethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
CID 136795456
2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
CID 136830324
4-[(3-Phenylmethoxybenzoyl)amino]benzoic acid
CID 25732550
Ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate
CID 15106556

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).