4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid

C36H32CoN8O12S2 — CID 170525014

IUPAC4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid
SMILESCc1nn(-c2ccccc2)c(O)c1/C=N/c1cc(S(=O)(=O)ON)ccc1C(=O)O.Cc1nn(-c2ccccc2)c(O)c1/C=N\c1cc(NS(=O)(=O)O)ccc1C(=O)O.[Co]
InChIInChI=1S/2C18H16N4O6S.Co/c1-11-15(17(23)22(20-11)13-5-3-2-4-6-13)10-19-16-9-12(21-29(26,27)28)7-8-14(16)18(24)25;1-11-15(17(23)22(21-11)12-5-3-2-4-6-12)10-20-16-9-13(29(26,27)28-19)7-8-14(16)18(24)25;/h2-10,21,23H,1H3,(H,24,25)(H,26,27,28);2-10,23H,19H2,1H3,(H,24,25);/b19-10-;20-10+;
InChIKeyXKNXHAACJREIKU-HCGPRCEVSA-N
MW891.76 g/mol
LogP4.46
Rot. Bonds12

About 4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid

4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid (PubChem CID 170525014) has the molecular formula C36H32CoN8O12S2 and a molecular weight of 891.76 g/mol. Its IUPAC name is 4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid.

Molecular Properties

Compound Name4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid
PubChem CID170525014
Molecular FormulaC36H32CoN8O12S2
Molecular Weight891.76 g/mol
Exact Mass891.09
IUPAC Name4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid
SMILESCc1nn(-c2ccccc2)c(O)c1/C=N/c1cc(S(=O)(=O)ON)ccc1C(=O)O.Cc1nn(-c2ccccc2)c(O)c1/C=N\c1cc(NS(=O)(=O)O)ccc1C(=O)O.[Co]
InChIInChI=1S/2C18H16N4O6S.Co/c1-11-15(17(23)22(20-11)13-5-3-2-4-6-13)10-19-16-9-12(21-29(26,27)28)7-8-14(16)18(24)25;1-11-15(17(23)22(21-11)12-5-3-2-4-6-12)10-20-16-9-13(29(26,27)28-19)7-8-14(16)18(24)25;/h2-10,21,23H,1H3,(H,24,25)(H,26,27,28);2-10,23H,19H2,1H3,(H,24,25);/b19-10-;20-10+;
InChIKeyXKNXHAACJREIKU-HCGPRCEVSA-N
XLogP4.46
TPSA311.21 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.76
LogP ≤ 54.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_pyrazole_OH(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
CID 170524979
cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
CID 170524981
cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid;2-[(5-methanidyl-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid
CID 170525047
cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)
CID 170524656
cobalt;bis(4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methyl-1-(4-nitrophenyl)pyrazol-5-ol)
CID 170525033
2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methoxycarbonylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;2-[[1-(4-tert-butylphenyl)-5-hydroxy-3-methylpyrazol-4-yl]methylideneamino]-5-nitrobenzoic acid;chromium
CID 170524765
bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium
CID 170524914
cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)
CID 170525040
cobalt;2-[[5-hydroxy-1-[4-(hydroxymethyl)phenyl]-3-methylpyrazol-4-yl]methylideneamino]-3-methylbenzoic acid;2-[[5-hydroxy-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylbenzoic acid
CID 170524713
3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid
CID 170524797
2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
CID 45327494
2-[[4-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 4841574

Frequently Asked Questions

What is the IUPAC name of 4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid?
The IUPAC name of 4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid (CID 170525014) is 4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid.
What is the SMILES notation for 4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid?
The canonical SMILES for 4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid is Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cc(S(=O)(=O)ON)ccc1C(=O)O.Cc1nn(-c2ccccc2)c(O)c1/C=N\c1cc(NS(=O)(=O)O)ccc1C(=O)O.[Co].
What is the InChIKey of 4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid?
The InChIKey is XKNXHAACJREIKU-HCGPRCEVSA-N. The full InChI is InChI=1S/2C18H16N4O6S.Co/c1-11-15(17(23)22(20-11)13-5-3-2-4-6-13)10-19-16-9-12(21-29(26,27)28)7-8-14(16)18(24)25;1-11-15(17(23)22(21-11)12-5-3-2-4-6-12)10-20-16-9-13(29(26,27)28-19)7-8-14(16)18(24)25;/h2-10,21,23H,1H3,(H,24,25)(H,26,27,28);2-10,23H,19H2,1H3,(H,24,25);/b19-10-;20-10+;.
What are the key properties of 4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid?
4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid has a molecular weight of 891.76 g/mol, XLogP of 4.46, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxysulfonyl-2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid;cobalt;2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(sulfoamino)benzoic acid is sourced from PubChem (CID 170525014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).