cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)

C40H36CoN8O16S2 — CID 170525122

IUPACcobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C20H18N4O8S.Co/c2*1-3-32-20(27)18-15(11-21-16-10-14(33(2,30)31)8-9-17(16)25)19(26)23(22-18)12-4-6-13(7-5-12)24(28)29;/h2*4-11,25-26H,3H2,1-2H3;/b2*21-11-;
InChIKeyQPXVBOZLSVQISG-CNNMDHGUSA-N
MW1007.83 g/mol
LogP5.04
Rot. Bonds14

About cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)

cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate) (PubChem CID 170525122) has the molecular formula C40H36CoN8O16S2 and a molecular weight of 1007.83 g/mol. Its IUPAC name is cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate).

Molecular Properties

Compound Namecobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)
PubChem CID170525122
Molecular FormulaC40H36CoN8O16S2
Molecular Weight1007.83 g/mol
Exact Mass1007.10
IUPAC Namecobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C20H18N4O8S.Co/c2*1-3-32-20(27)18-15(11-21-16-10-14(33(2,30)31)8-9-17(16)25)19(26)23(22-18)12-4-6-13(7-5-12)24(28)29;/h2*4-11,25-26H,3H2,1-2H3;/b2*21-11-;
InChIKeyQPXVBOZLSVQISG-CNNMDHGUSA-N
XLogP5.04
TPSA348.44 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.83
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
cobalt;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol
CID 170525146
cobalt;[4-hydroxy-3-[(5-hydroxy-1-phenyl-3-propan-2-ylpyrazol-4-yl)methylideneamino]phenyl]methanesulfinate;4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-phenyl-3-propan-2-ylpyrazol-5-ol
CID 170524770
ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 13451845
bis(1-(2-chlorophenyl)-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-3-methylpyrazol-5-ol);chromium
CID 170524914
chromium;bis(2-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzoic acid)
CID 170524979
ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 21092641
ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
CID 134818008
sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate
CID 135714041
ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
CID 162645172
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473

Frequently Asked Questions

What is the IUPAC name of cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)?
The IUPAC name of cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate) (CID 170525122) is cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate).
What is the SMILES notation for cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)?
The canonical SMILES for cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate) is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co].
What is the InChIKey of cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)?
The InChIKey is QPXVBOZLSVQISG-CNNMDHGUSA-N. The full InChI is InChI=1S/2C20H18N4O8S.Co/c2*1-3-32-20(27)18-15(11-21-16-10-14(33(2,30)31)8-9-17(16)25)19(26)23(22-18)12-4-6-13(7-5-12)24(28)29;/h2*4-11,25-26H,3H2,1-2H3;/b2*21-11-;.
What are the key properties of cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate)?
cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate) has a molecular weight of 1007.83 g/mol, XLogP of 5.04, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis(ethyl 5-hydroxy-4-[(2-hydroxy-5-methylsulfonylphenyl)iminomethyl]-1-(4-nitrophenyl)pyrazole-3-carboxylate) is sourced from PubChem (CID 170525122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).