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

C38H37CoN7O6 — CID 170525146

IUPACcobalt;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
SMILESCC(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1ccccc1O.CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1ccccc1O.[Co]
InChIInChI=1S/C19H18N4O4.C19H19N3O2.Co/c1-12(2)18-15(11-20-16-5-3-4-6-17(16)24)19(25)22(21-18)13-7-9-14(10-8-13)23(26)27;1-13(2)18-15(12-20-16-10-6-7-11-17(16)23)19(24)22(21-18)14-8-4-3-5-9-14;/h3-12,24-25H,1-2H3;3-13,23-24H,1-2H3;/b20-11-;20-12-;
InChIKeyMLWZDBMHCSIATE-FJAVYRDTSA-N
MW746.69 g/mol
LogP8.22
Rot. Bonds9

About 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

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 (PubChem CID 170525146) has the molecular formula C38H37CoN7O6 and a molecular weight of 746.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecobalt;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
PubChem CID170525146
Molecular FormulaC38H37CoN7O6
Molecular Weight746.69 g/mol
Exact Mass746.21
IUPAC Namecobalt;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
SMILESCC(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1ccccc1O.CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1ccccc1O.[Co]
InChIInChI=1S/C19H18N4O4.C19H19N3O2.Co/c1-12(2)18-15(11-20-16-5-3-4-6-17(16)24)19(25)22(21-18)13-7-9-14(10-8-13)23(26)27;1-13(2)18-15(12-20-16-10-6-7-11-17(16)23)19(24)22(21-18)14-8-4-3-5-9-14;/h3-12,24-25H,1-2H3;3-13,23-24H,1-2H3;/b20-11-;20-12-;
InChIKeyMLWZDBMHCSIATE-FJAVYRDTSA-N
XLogP8.22
TPSA184.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.69
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N\c1ccccc1O.CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1ccccc1O.[Co].
What is the InChIKey of 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?
The InChIKey is MLWZDBMHCSIATE-FJAVYRDTSA-N. The full InChI is InChI=1S/C19H18N4O4.C19H19N3O2.Co/c1-12(2)18-15(11-20-16-5-3-4-6-17(16)24)19(25)22(21-18)13-7-9-14(10-8-13)23(26)27;1-13(2)18-15(12-20-16-10-6-7-11-17(16)23)19(24)22(21-18)14-8-4-3-5-9-14;/h3-12,24-25H,1-2H3;3-13,23-24H,1-2H3;/b20-11-;20-12-;.
What are the key properties of 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?
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 has a molecular weight of 746.69 g/mol, XLogP of 8.22, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170525146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).