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

C36H34CrN6O6 — CID 170524931

IUPACchromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol
SMILESCOc1ccc(-n2nc(C)c(/C=N\c3ccccc3O)c2O)cc1.Cc1nn(-c2ccc(CO)cc2)c(O)c1/C=N\c1ccccc1O.[Cr]
InChIInChI=1S/2C18H17N3O3.Cr/c1-12-15(11-19-16-5-3-4-6-17(16)22)18(23)21(20-12)13-7-9-14(24-2)10-8-13;1-12-15(10-19-16-4-2-3-5-17(16)23)18(24)21(20-12)14-8-6-13(11-22)7-9-14;/h3-11,22-23H,1-2H3;2-10,22-24H,11H2,1H3;/b19-11-;19-10-;
InChIKeyCZGPMNNMZMHVDM-AUTWFGCWSA-N
MW698.70 g/mol
LogP6.18
Rot. Bonds8

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

chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol (PubChem CID 170524931) has the molecular formula C36H34CrN6O6 and a molecular weight of 698.70 g/mol. Its IUPAC name is chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol.

Molecular Properties

Compound Namechromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol
PubChem CID170524931
Molecular FormulaC36H34CrN6O6
Molecular Weight698.70 g/mol
Exact Mass698.19
IUPAC Namechromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol
SMILESCOc1ccc(-n2nc(C)c(/C=N\c3ccccc3O)c2O)cc1.Cc1nn(-c2ccc(CO)cc2)c(O)c1/C=N\c1ccccc1O.[Cr]
InChIInChI=1S/2C18H17N3O3.Cr/c1-12-15(11-19-16-5-3-4-6-17(16)22)18(23)21(20-12)13-7-9-14(24-2)10-8-13;1-12-15(10-19-16-4-2-3-5-17(16)23)18(24)21(20-12)14-8-6-13(11-22)7-9-14;/h3-11,22-23H,1-2H3;2-10,22-24H,11H2,1H3;/b19-11-;19-10-;
InChIKeyCZGPMNNMZMHVDM-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 ≤ 500698.70
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 chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol?
The IUPAC name of chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol (CID 170524931) is chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol.
What is the SMILES notation for chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol?
The canonical SMILES for chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol is COc1ccc(-n2nc(C)c(/C=N\c3ccccc3O)c2O)cc1.Cc1nn(-c2ccc(CO)cc2)c(O)c1/C=N\c1ccccc1O.[Cr].
What is the InChIKey of chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol?
The InChIKey is CZGPMNNMZMHVDM-AUTWFGCWSA-N. The full InChI is InChI=1S/2C18H17N3O3.Cr/c1-12-15(11-19-16-5-3-4-6-17(16)22)18(23)21(20-12)13-7-9-14(24-2)10-8-13;1-12-15(10-19-16-4-2-3-5-17(16)23)18(24)21(20-12)14-8-6-13(11-22)7-9-14;/h3-11,22-23H,1-2H3;2-10,22-24H,11H2,1H3;/b19-11-;19-10-;.
What are the key properties of chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol?
chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol has a molecular weight of 698.70 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 chromium;1-[4-(hydroxymethyl)phenyl]-4-[(2-hydroxyphenyl)iminomethyl]-3-methylpyrazol-5-ol;4-[(2-hydroxyphenyl)iminomethyl]-1-(4-methoxyphenyl)-3-methylpyrazol-5-ol is sourced from PubChem (CID 170524931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).