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

C26H24N4O5 — CID 135513037

IUPAC2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4ccc(OCC(=O)O)cc4)c3O)c2=O)cc1C
InChIInChI=1S/C26H24N4O5/c1-15-7-10-19(13-16(15)2)30-26(34)24(17(3)29-30)28-27-22-6-4-5-21(25(22)33)18-8-11-20(12-9-18)35-14-23(31)32/h4-13,29,33H,14H2,1-3H3,(H,31,32)/b28-27+
InChIKeyNSCYVOTZHALOGI-BYYHNAKLSA-N
MW472.50 g/mol
LogP5.34
Rot. Bonds7

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

2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid (PubChem CID 135513037) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid
PubChem CID135513037
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4ccc(OCC(=O)O)cc4)c3O)c2=O)cc1C
InChIInChI=1S/C26H24N4O5/c1-15-7-10-19(13-16(15)2)30-26(34)24(17(3)29-30)28-27-22-6-4-5-21(25(22)33)18-8-11-20(12-9-18)35-14-23(31)32/h4-13,29,33H,14H2,1-3H3,(H,31,32)/b28-27+
InChIKeyNSCYVOTZHALOGI-BYYHNAKLSA-N
XLogP5.34
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.34
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 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid (CID 135513037) is 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4ccc(OCC(=O)O)cc4)c3O)c2=O)cc1C.
What is the InChIKey of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid?
The InChIKey is NSCYVOTZHALOGI-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-15-7-10-19(13-16(15)2)30-26(34)24(17(3)29-30)28-27-22-6-4-5-21(25(22)33)18-8-11-20(12-9-18)35-14-23(31)32/h4-13,29,33H,14H2,1-3H3,(H,31,32)/b28-27+.
What are the key properties of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid?
2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid has a molecular weight of 472.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]phenoxy]acetic acid is sourced from PubChem (CID 135513037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).