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

C40H41CoN6O8S2- — CID 170524770

IUPACcobalt;[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
SMILESCC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(CS(=O)[O-])ccc1O.CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C20H21N3O4S.Co/c1-13(2)19-16(20(25)23(22-19)14-7-5-4-6-8-14)12-21-17-11-15(28(3,26)27)9-10-18(17)24;1-13(2)19-16(20(25)23(22-19)15-6-4-3-5-7-15)11-21-17-10-14(12-28(26)27)8-9-18(17)24;/h4-13,24-25H,1-3H3;3-11,13,24-25H,12H2,1-2H3,(H,26,27);/p-1/b21-12-;21-11-;
InChIKeyQHMILBSNKNOMMA-SMMWHNALSA-M
MW856.87 g/mol
LogP7.10
Rot. Bonds11

About 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

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 (PubChem CID 170524770) has the molecular formula C40H41CoN6O8S2- and a molecular weight of 856.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecobalt;[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
PubChem CID170524770
Molecular FormulaC40H41CoN6O8S2-
Molecular Weight856.87 g/mol
Exact Mass856.18
IUPAC Namecobalt;[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
SMILESCC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(CS(=O)[O-])ccc1O.CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co]
InChIInChI=1S/2C20H21N3O4S.Co/c1-13(2)19-16(20(25)23(22-19)14-7-5-4-6-8-14)12-21-17-11-15(28(3,26)27)9-10-18(17)24;1-13(2)19-16(20(25)23(22-19)15-6-4-3-5-7-15)11-21-17-10-14(12-28(26)27)8-9-18(17)24;/h4-13,24-25H,1-3H3;3-11,13,24-25H,12H2,1-2H3,(H,26,27);/p-1/b21-12-;21-11-;
InChIKeyQHMILBSNKNOMMA-SMMWHNALSA-M
XLogP7.10
TPSA215.55 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.87
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(CS(=O)[O-])ccc1O.CC(C)c1nn(-c2ccccc2)c(O)c1/C=N\c1cc(S(C)(=O)=O)ccc1O.[Co].
What is the InChIKey of 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?
The InChIKey is QHMILBSNKNOMMA-SMMWHNALSA-M. The full InChI is InChI=1S/2C20H21N3O4S.Co/c1-13(2)19-16(20(25)23(22-19)14-7-5-4-6-8-14)12-21-17-11-15(28(3,26)27)9-10-18(17)24;1-13(2)19-16(20(25)23(22-19)15-6-4-3-5-7-15)11-21-17-10-14(12-28(26)27)8-9-18(17)24;/h4-13,24-25H,1-3H3;3-11,13,24-25H,12H2,1-2H3,(H,26,27);/p-1/b21-12-;21-11-;.
What are the key properties of 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?
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 has a molecular weight of 856.87 g/mol, XLogP of 7.10, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170524770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).