cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)

C40H38CoN6O6 — CID 170524981

IUPACcobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
SMILESCc1cc(C)c(/N=C/c2c(C)nn(-c3ccccc3)c2O)c(C(=O)O)c1.Cc1cc(C)c(/N=C\c2c(C)nn(-c3ccccc3)c2O)c(C(=O)O)c1.[Co]
InChIInChI=1S/2C20H19N3O3.Co/c2*1-12-9-13(2)18(16(10-12)20(25)26)21-11-17-14(3)22-23(19(17)24)15-7-5-4-6-8-15;/h2*4-11,24H,1-3H3,(H,25,26);/b21-11+;21-11-;
InChIKeySADGHHMPOWTKDV-FFKWXNDSSA-N
MW757.71 g/mol
LogP7.90
Rot. Bonds8

About cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)

cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid) (PubChem CID 170524981) has the molecular formula C40H38CoN6O6 and a molecular weight of 757.71 g/mol. Its IUPAC name is cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid).

Molecular Properties

Compound Namecobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
PubChem CID170524981
Molecular FormulaC40H38CoN6O6
Molecular Weight757.71 g/mol
Exact Mass757.22
IUPAC Namecobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)
SMILESCc1cc(C)c(/N=C/c2c(C)nn(-c3ccccc3)c2O)c(C(=O)O)c1.Cc1cc(C)c(/N=C\c2c(C)nn(-c3ccccc3)c2O)c(C(=O)O)c1.[Co]
InChIInChI=1S/2C20H19N3O3.Co/c2*1-12-9-13(2)18(16(10-12)20(25)26)21-11-17-14(3)22-23(19(17)24)15-7-5-4-6-8-15;/h2*4-11,24H,1-3H3,(H,25,26);/b21-11+;21-11-;
InChIKeySADGHHMPOWTKDV-FFKWXNDSSA-N
XLogP7.90
TPSA175.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.71
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
CID 170524979
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
3,5-dimethyl-2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524942
3-chloro-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]benzoic acid
CID 170524797
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
cobalt;bis(2-[[5-hydroxy-1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methylideneamino]benzoic acid)
CID 170524656
cobalt;bis(2-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylideneamino]-6-methylbenzoic acid)
CID 170525040
[3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone
CID 136797774
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
2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]benzoic acid
CID 45327494
cobalt;bis(4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methylphenyl)-3-phenylpyrazol-5-ol)
CID 170525159

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)?
The IUPAC name of cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid) (CID 170524981) is cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid).
What is the SMILES notation for cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)?
The canonical SMILES for cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid) is Cc1cc(C)c(/N=C/c2c(C)nn(-c3ccccc3)c2O)c(C(=O)O)c1.Cc1cc(C)c(/N=C\c2c(C)nn(-c3ccccc3)c2O)c(C(=O)O)c1.[Co].
What is the InChIKey of cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)?
The InChIKey is SADGHHMPOWTKDV-FFKWXNDSSA-N. The full InChI is InChI=1S/2C20H19N3O3.Co/c2*1-12-9-13(2)18(16(10-12)20(25)26)21-11-17-14(3)22-23(19(17)24)15-7-5-4-6-8-15;/h2*4-11,24H,1-3H3,(H,25,26);/b21-11+;21-11-;.
What are the key properties of cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid)?
cobalt;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid) has a molecular weight of 757.71 g/mol, XLogP of 7.90, 8 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-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dimethylbenzoic acid) is sourced from PubChem (CID 170524981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).