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

C41H39CoN6O5- — CID 170525047

IUPACcobalt;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
SMILESCc1cc(C)c(/N=C\c2c(C)nn(-c3ccccc3)c2O)c(C(=O)O)c1.[CH2-]c1c(/C=N/c2c(C)cc(C)cc2C(=O)O)c(C)nn1-c1ccccc1.[Co]
InChIInChI=1S/C21H20N3O2.C20H19N3O3.Co/c1-13-10-14(2)20(18(11-13)21(25)26)22-12-19-15(3)23-24(16(19)4)17-8-6-5-7-9-17;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;/h5-12H,4H2,1-3H3,(H,25,26);4-11,24H,1-3H3,(H,25,26);/q-1;;/b22-12+;21-11-;
InChIKeyNGPTXRQHHYIOIZ-ULGFEGKKSA-N
MW754.73 g/mol
LogP8.38
Rot. Bonds8

About 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

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 (PubChem CID 170525047) has the molecular formula C41H39CoN6O5- and a molecular weight of 754.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecobalt;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
PubChem CID170525047
Molecular FormulaC41H39CoN6O5-
Molecular Weight754.73 g/mol
Exact Mass754.23
IUPAC Namecobalt;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
SMILESCc1cc(C)c(/N=C\c2c(C)nn(-c3ccccc3)c2O)c(C(=O)O)c1.[CH2-]c1c(/C=N/c2c(C)cc(C)cc2C(=O)O)c(C)nn1-c1ccccc1.[Co]
InChIInChI=1S/C21H20N3O2.C20H19N3O3.Co/c1-13-10-14(2)20(18(11-13)21(25)26)22-12-19-15(3)23-24(16(19)4)17-8-6-5-7-9-17;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;/h5-12H,4H2,1-3H3,(H,25,26);4-11,24H,1-3H3,(H,25,26);/q-1;;/b22-12+;21-11-;
InChIKeyNGPTXRQHHYIOIZ-ULGFEGKKSA-N
XLogP8.38
TPSA155.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.73
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
cobalt;bis(4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methylphenyl)-3-phenylpyrazol-5-ol)
CID 170525159
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(/N=C\c2c(C)nn(-c3ccccc3)c2O)c(C(=O)O)c1.[CH2-]c1c(/C=N/c2c(C)cc(C)cc2C(=O)O)c(C)nn1-c1ccccc1.[Co].
What is the InChIKey of 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?
The InChIKey is NGPTXRQHHYIOIZ-ULGFEGKKSA-N. The full InChI is InChI=1S/C21H20N3O2.C20H19N3O3.Co/c1-13-10-14(2)20(18(11-13)21(25)26)22-12-19-15(3)23-24(16(19)4)17-8-6-5-7-9-17;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;/h5-12H,4H2,1-3H3,(H,25,26);4-11,24H,1-3H3,(H,25,26);/q-1;;/b22-12+;21-11-;.
What are the key properties of 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?
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 has a molecular weight of 754.73 g/mol, XLogP of 8.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170525047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).