2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium

C30H35N5O5 — CID 157010649

About 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium

2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 157010649) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

• Compound Name: 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium
• PubChem CID: 157010649
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium
• SMILES: C[N+](C)(C)CCO.Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3[O-])c2=O)cc1C
• InChI: InChI=1S/C25H22N4O4.C5H14NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;1-6(2,3)4-5-7/h4-13,28,30H,1-3H3,(H,32,33);7H,4-5H2,1-3H3/q;+1/p-1/b27-26+
• InChIKey: PRSYHSVBEBTZGM-JGUILPGDSA-M
• XLogP: 4.63
• TPSA: 143.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium?

The IUPAC name of 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium (CID 157010649) is 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium.

What is the SMILES notation for 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium?

The canonical SMILES for 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3[O-])c2=O)cc1C.

What is the InChIKey of 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium?

The InChIKey is PRSYHSVBEBTZGM-JGUILPGDSA-M. The full InChI is InChI=1S/C25H22N4O4.C5H14NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;1-6(2,3)4-5-7/h4-13,28,30H,1-3H3,(H,32,33);7H,4-5H2,1-3H3/q;+1/p-1/b27-26+;.

What are the key properties of 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium?

2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 545.64 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carboxyphenyl)-6-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenolate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 157010649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).