chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate

C38H33CrN8O6 — CID 170840345

About chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate

chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate (PubChem CID 170840345) has the molecular formula C38H33CrN8O6 and a molecular weight of 749.73 g/mol. Its IUPAC name is chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

• Compound Name: chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
• PubChem CID: 170840345
• Molecular Formula: C38H33CrN8O6
• Molecular Weight: 749.73 g/mol
• Exact Mass: 749.19
• IUPAC Name: chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
• SMILES: CCc1ccccc1-n1[nH]c(C)c(/N=N/c2ccccc2C(=O)[O-])c1=O.CCc1ccccc1-n1nc(C)c(/N=N\c2ccccc2C(=O)[O-])c1[O-].[Cr+3]
• InChI: InChI=1S/2C19H18N4O3.Cr/c2*1-3-13-8-4-7-11-16(13)23-18(24)17(12(2)22-23)21-20-15-10-6-5-9-14(15)19(25)26;/h4-11,24H,3H2,1-2H3,(H,25,26);4-11,22H,3H2,1-2H3,(H,25,26);/q;;+3/p-3/b21-20-;21-20+
• InChIKey: KTOUTJGIJDSUAZ-CWMOXTEESA-K
• XLogP: 5.41
• TPSA: 208.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate?

The IUPAC name of chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate (CID 170840345) is chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate.

What is the SMILES notation for chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate?

The canonical SMILES for chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate is CCc1ccccc1-n1[nH]c(C)c(/N=N/c2ccccc2C(=O)[O-])c1=O.CCc1ccccc1-n1nc(C)c(/N=N\c2ccccc2C(=O)[O-])c1[O-].[Cr+3].

What is the InChIKey of chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate?

The InChIKey is KTOUTJGIJDSUAZ-CWMOXTEESA-K. The full InChI is InChI=1S/2C19H18N4O3.Cr/c2*1-3-13-8-4-7-11-16(13)23-18(24)17(12(2)22-23)21-20-15-10-6-5-9-14(15)19(25)26;/h4-11,24H,3H2,1-2H3,(H,25,26);4-11,22H,3H2,1-2H3,(H,25,26);/q;;+3/p-3/b21-20-;21-20+;.

What are the key properties of chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate?

chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate has a molecular weight of 749.73 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for chromium(3+);2-[[1-(2-ethylphenyl)-3-methyl-5-oxidopyrazol-4-yl]diazenyl]benzoate;2-[[2-(2-ethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 170840345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).