strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate

C17H12N4O6SSr — CID 13007014

IUPACstrontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
SMILESCC1=NN(c2cccc(S(=O)(=O)[O-])c2)C(=O)C1/N=N/c1ccccc1C(=O)[O-].[Sr+2]
InChIInChI=1S/C17H14N4O6S.Sr/c1-10-15(19-18-14-8-3-2-7-13(14)17(23)24)16(22)21(20-10)11-5-4-6-12(9-11)28(25,26)27;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2/b19-18+;
InChIKeyHAISNUCKWZSOLF-LTRPLHCISA-L
MW487.99 g/mol
LogP0.45
Rot. Bonds5

About strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate

strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate (PubChem CID 13007014) has the molecular formula C17H12N4O6SSr and a molecular weight of 487.99 g/mol. Its IUPAC name is strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Namestrontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
PubChem CID13007014
Molecular FormulaC17H12N4O6SSr
Molecular Weight487.99 g/mol
Exact Mass487.95
IUPAC Namestrontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
SMILESCC1=NN(c2cccc(S(=O)(=O)[O-])c2)C(=O)C1/N=N/c1ccccc1C(=O)[O-].[Sr+2]
InChIInChI=1S/C17H14N4O6S.Sr/c1-10-15(19-18-14-8-3-2-7-13(14)17(23)24)16(22)21(20-10)11-5-4-6-12(9-11)28(25,26)27;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2/b19-18+;
InChIKeyHAISNUCKWZSOLF-LTRPLHCISA-L
XLogP0.45
TPSA154.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate (CID 13007014) is strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate is CC1=NN(c2cccc(S(=O)(=O)[O-])c2)C(=O)C1/N=N/c1ccccc1C(=O)[O-].[Sr+2].
What is the InChIKey of strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate?
The InChIKey is HAISNUCKWZSOLF-LTRPLHCISA-L. The full InChI is InChI=1S/C17H14N4O6S.Sr/c1-10-15(19-18-14-8-3-2-7-13(14)17(23)24)16(22)21(20-10)11-5-4-6-12(9-11)28(25,26)27;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2/b19-18+;.
What are the key properties of strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate?
strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate has a molecular weight of 487.99 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for strontium 2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 13007014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).