cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)

C48H38CoN6O6 — CID 170524656

IUPACcobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)
SMILESCc1ccc(-n2nc(-c3ccccc3)c(/C=N/c3ccccc3C(=O)O)c2O)cc1.Cc1ccc(-n2nc(-c3ccccc3)c(/C=N\c3ccccc3C(=O)O)c2O)cc1.[Co]
InChIInChI=1S/2C24H19N3O3.Co/c2*1-16-11-13-18(14-12-16)27-23(28)20(22(26-27)17-7-3-2-4-8-17)15-25-21-10-6-5-9-19(21)24(29)30;/h2*2-15,28H,1H3,(H,29,30);/b25-15+;25-15-;
InChIKeyKDRVOAMJMSRNGZ-JHESVPBSSA-N
MW853.80 g/mol
LogP10.00
Rot. Bonds10

About cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)

cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid) (PubChem CID 170524656) has the molecular formula C48H38CoN6O6 and a molecular weight of 853.80 g/mol. Its IUPAC name is cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid).

Molecular Properties

Compound Namecobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)
PubChem CID170524656
Molecular FormulaC48H38CoN6O6
Molecular Weight853.80 g/mol
Exact Mass853.22
IUPAC Namecobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)
SMILESCc1ccc(-n2nc(-c3ccccc3)c(/C=N/c3ccccc3C(=O)O)c2O)cc1.Cc1ccc(-n2nc(-c3ccccc3)c(/C=N\c3ccccc3C(=O)O)c2O)cc1.[Co]
InChIInChI=1S/2C24H19N3O3.Co/c2*1-16-11-13-18(14-12-16)27-23(28)20(22(26-27)17-7-3-2-4-8-17)15-25-21-10-6-5-9-19(21)24(29)30;/h2*2-15,28H,1H3,(H,29,30);/b25-15+;25-15-;
InChIKeyKDRVOAMJMSRNGZ-JHESVPBSSA-N
XLogP10.00
TPSA175.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.80
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)
CID 170525040
2-[[3-(4-carboxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid;chromium;2-[[3-(4-formyloxyphenyl)-5-hydroxy-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid
CID 170524902
cobalt;bis(4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methylphenyl)-3-phenylpyrazol-5-ol)
CID 170525159
cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
CID 170524981
chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
CID 170524979
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890
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
1-(4-chlorophenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 4988708
1-(4-methylphenyl)-5-phenyl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 3831748
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
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
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

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)?
The IUPAC name of cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid) (CID 170524656) is cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid).
What is the SMILES notation for cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)?
The canonical SMILES for cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid) is Cc1ccc(-n2nc(-c3ccccc3)c(/C=N/c3ccccc3C(=O)O)c2O)cc1.Cc1ccc(-n2nc(-c3ccccc3)c(/C=N\c3ccccc3C(=O)O)c2O)cc1.[Co].
What is the InChIKey of cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)?
The InChIKey is KDRVOAMJMSRNGZ-JHESVPBSSA-N. The full InChI is InChI=1S/2C24H19N3O3.Co/c2*1-16-11-13-18(14-12-16)27-23(28)20(22(26-27)17-7-3-2-4-8-17)15-25-21-10-6-5-9-19(21)24(29)30;/h2*2-15,28H,1H3,(H,29,30);/b25-15+;25-15-;.
What are the key properties of cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)?
cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid) has a molecular weight of 853.80 g/mol, XLogP of 10.00, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid) is sourced from PubChem (CID 170524656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).