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

C25H21FN4O4 — CID 135823060

IUPAC3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cc(F)cc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C
InChIInChI=1S/C25H21FN4O4/c1-13-7-8-19(9-14(13)2)30-24(32)22(15(3)29-30)28-27-21-12-18(26)11-20(23(21)31)16-5-4-6-17(10-16)25(33)34/h4-12,29,31H,1-3H3,(H,33,34)/b28-27+
InChIKeyBAEWSNNUYNWMML-BYYHNAKLSA-N
MW460.47 g/mol
LogP5.72
Rot. Bonds5

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

3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid (PubChem CID 135823060) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
PubChem CID135823060
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Name3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cc(F)cc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C
InChIInChI=1S/C25H21FN4O4/c1-13-7-8-19(9-14(13)2)30-24(32)22(15(3)29-30)28-27-21-12-18(26)11-20(23(21)31)16-5-4-6-17(10-16)25(33)34/h4-12,29,31H,1-3H3,(H,33,34)/b28-27+
InChIKeyBAEWSNNUYNWMML-BYYHNAKLSA-N
XLogP5.72
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.72
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?
The IUPAC name of 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid (CID 135823060) is 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3cc(F)cc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C.
What is the InChIKey of 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?
The InChIKey is BAEWSNNUYNWMML-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-13-7-8-19(9-14(13)2)30-24(32)22(15(3)29-30)28-27-21-12-18(26)11-20(23(21)31)16-5-4-6-17(10-16)25(33)34/h4-12,29,31H,1-3H3,(H,33,34)/b28-27+.
What are the key properties of 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?
3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid has a molecular weight of 460.47 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 135823060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).