cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol

C36H34CoN6O6 — CID 170524733

IUPACcobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol
SMILESCOc1cccc(-n2nc(C)c(/C=N\c3ccccc3O)c2O)c1.Cc1nn(-c2cccc(CO)c2)c(O)c1/C=N\c1ccccc1O.[Co]
InChIInChI=1S/2C18H17N3O3.Co/c1-12-15(11-19-16-8-3-4-9-17(16)22)18(23)21(20-12)13-6-5-7-14(10-13)24-2;1-12-15(10-19-16-7-2-3-8-17(16)23)18(24)21(20-12)14-6-4-5-13(9-14)11-22;/h3-11,22-23H,1-2H3;2-10,22-24H,11H2,1H3;/b19-11-;19-10-;
InChIKeyMXXLORCWIDLORW-AUTWFGCWSA-N
MW705.64 g/mol
LogP6.18
Rot. Bonds8

About cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol

cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol (PubChem CID 170524733) has the molecular formula C36H34CoN6O6 and a molecular weight of 705.64 g/mol. Its IUPAC name is cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol.

Molecular Properties

Compound Namecobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol
PubChem CID170524733
Molecular FormulaC36H34CoN6O6
Molecular Weight705.64 g/mol
Exact Mass705.19
IUPAC Namecobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol
SMILESCOc1cccc(-n2nc(C)c(/C=N\c3ccccc3O)c2O)c1.Cc1nn(-c2cccc(CO)c2)c(O)c1/C=N\c1ccccc1O.[Co]
InChIInChI=1S/2C18H17N3O3.Co/c1-12-15(11-19-16-8-3-4-9-17(16)22)18(23)21(20-12)13-6-5-7-14(10-13)24-2;1-12-15(10-19-16-7-2-3-8-17(16)23)18(24)21(20-12)14-6-4-5-13(9-14)11-22;/h3-11,22-23H,1-2H3;2-10,22-24H,11H2,1H3;/b19-11-;19-10-;
InChIKeyMXXLORCWIDLORW-AUTWFGCWSA-N
XLogP6.18
TPSA170.74 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.64
LogP ≤ 56.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol?
The IUPAC name of cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol (CID 170524733) is cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol.
What is the SMILES notation for cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol?
The canonical SMILES for cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol is COc1cccc(-n2nc(C)c(/C=N\c3ccccc3O)c2O)c1.Cc1nn(-c2cccc(CO)c2)c(O)c1/C=N\c1ccccc1O.[Co].
What is the InChIKey of cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol?
The InChIKey is MXXLORCWIDLORW-AUTWFGCWSA-N. The full InChI is InChI=1S/2C18H17N3O3.Co/c1-12-15(11-19-16-8-3-4-9-17(16)22)18(23)21(20-12)13-6-5-7-14(10-13)24-2;1-12-15(10-19-16-7-2-3-8-17(16)23)18(24)21(20-12)14-6-4-5-13(9-14)11-22;/h3-11,22-23H,1-2H3;2-10,22-24H,11H2,1H3;/b19-11-;19-10-;.
What are the key properties of cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol?
cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol has a molecular weight of 705.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;1-[3-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(3-methoxyphenyl)-3-methylpyrazol-5-ol is sourced from PubChem (CID 170524733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).