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

C17H12CaN4O6S — CID 3017757

IUPACcalcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccccc1C(=O)[O-].[Ca+2]
InChIInChI=1S/C17H14N4O6S.Ca/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2/b19-18+;
InChIKeyOJGJBDRWZSAKHF-LTRPLHCISA-L
MW440.45 g/mol
LogP0.45
Rot. Bonds5

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

calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate (PubChem CID 3017757) has the molecular formula C17H12CaN4O6S and a molecular weight of 440.45 g/mol. Its IUPAC name is calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Namecalcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
PubChem CID3017757
Molecular FormulaC17H12CaN4O6S
Molecular Weight440.45 g/mol
Exact Mass440.01
IUPAC Namecalcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
SMILESCC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccccc1C(=O)[O-].[Ca+2]
InChIInChI=1S/C17H14N4O6S.Ca/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2/b19-18+;
InChIKeyOJGJBDRWZSAKHF-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 ≤ 500440.45
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 calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate (CID 3017757) is calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate is CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccccc1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate?
The InChIKey is OJGJBDRWZSAKHF-LTRPLHCISA-L. The full InChI is InChI=1S/C17H14N4O6S.Ca/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)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 calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate?
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate has a molecular weight of 440.45 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 calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 3017757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).