alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid

C16H15AlN4O9S2 — CID 175302839

IUPACalumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1.[AlH3]
InChIInChI=1S/C16H12N4O9S2.Al.3H/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;;/b18-17+;;;;
InChIKeyMWPVHEMVXAUIII-MJCKVQKWSA-N
MW498.43 g/mol
LogP-0.06
Rot. Bonds6

About alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid

alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid (PubChem CID 175302839) has the molecular formula C16H15AlN4O9S2 and a molecular weight of 498.43 g/mol. Its IUPAC name is alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Namealumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
PubChem CID175302839
Molecular FormulaC16H15AlN4O9S2
Molecular Weight498.43 g/mol
Exact Mass498.01
IUPAC Namealumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1.[AlH3]
InChIInChI=1S/C16H12N4O9S2.Al.3H/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;;/b18-17+;;;;
InChIKeyMWPVHEMVXAUIII-MJCKVQKWSA-N
XLogP-0.06
TPSA203.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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5-oxo-1-phenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-4H-pyrazole-3-carboxamide
CID 3020110
4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 136606797
CID 170842782
CID 170842782
4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 56841110
CID 170843264
CID 170843264
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
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CID 3731972

Frequently Asked Questions

What is the IUPAC name of alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid?
The IUPAC name of alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid (CID 175302839) is alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)O)cc1.[AlH3].
What is the InChIKey of alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid?
The InChIKey is MWPVHEMVXAUIII-MJCKVQKWSA-N. The full InChI is InChI=1S/C16H12N4O9S2.Al.3H/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;;/b18-17+;;;;.
What are the key properties of alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid?
alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid has a molecular weight of 498.43 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 175302839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).