bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide

C48H48Mn4N12O12 — CID 139165863

IUPACbis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide
SMILESCN(C)C(=O)c1cc(-c2ccccc2[O-])[n-]n1.CN(C)C(=O)c1cc(-c2ccccc2[O-])[n-]n1.CN(C)C(=O)c1cc(-c2ccccc2[O-])n[n-]1.CN(C)C(=O)c1cc(-c2ccccc2[O-])n[n-]1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/4C12H13N3O2.4Mn.4H2O/c4*1-15(2)12(17)10-7-9(13-14-10)8-5-3-4-6-11(8)16;;;;;;;;/h4*3-7H,1-2H3,(H2,13,14,16,17);;;;;4*1H2/q;;;;4*+3;;;;/p-12
InChIKeyJALHQZOQKSVXSA-UHFFFAOYSA-B
MW1204.74 g/mol
LogP1.21
Rot. Bonds8

About bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide

bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide (PubChem CID 139165863) has the molecular formula C48H48Mn4N12O12 and a molecular weight of 1204.74 g/mol. Its IUPAC name is bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide.

Molecular Properties

Compound Namebis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide
PubChem CID139165863
Molecular FormulaC48H48Mn4N12O12
Molecular Weight1204.74 g/mol
Exact Mass1204.10
IUPAC Namebis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide
SMILESCN(C)C(=O)c1cc(-c2ccccc2[O-])[n-]n1.CN(C)C(=O)c1cc(-c2ccccc2[O-])[n-]n1.CN(C)C(=O)c1cc(-c2ccccc2[O-])n[n-]1.CN(C)C(=O)c1cc(-c2ccccc2[O-])n[n-]1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/4C12H13N3O2.4Mn.4H2O/c4*1-15(2)12(17)10-7-9(13-14-10)8-5-3-4-6-11(8)16;;;;;;;;/h4*3-7H,1-2H3,(H2,13,14,16,17);;;;;4*1H2/q;;;;4*+3;;;;/p-12
InChIKeyJALHQZOQKSVXSA-UHFFFAOYSA-B
XLogP1.21
TPSA401.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.74
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide?
The IUPAC name of bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide (CID 139165863) is bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide.
What is the SMILES notation for bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide?
The canonical SMILES for bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide is CN(C)C(=O)c1cc(-c2ccccc2[O-])[n-]n1.CN(C)C(=O)c1cc(-c2ccccc2[O-])[n-]n1.CN(C)C(=O)c1cc(-c2ccccc2[O-])n[n-]1.CN(C)C(=O)c1cc(-c2ccccc2[O-])n[n-]1.[Mn+3].[Mn+3].[Mn+3].[Mn+3].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide?
The InChIKey is JALHQZOQKSVXSA-UHFFFAOYSA-B. The full InChI is InChI=1S/4C12H13N3O2.4Mn.4H2O/c4*1-15(2)12(17)10-7-9(13-14-10)8-5-3-4-6-11(8)16;;;;;;;;/h4*3-7H,1-2H3,(H2,13,14,16,17);;;;;4*1H2/q;;;;4*+3;;;;/p-12.
What are the key properties of bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide?
bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide has a molecular weight of 1204.74 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-(dimethylcarbamoyl)pyrazol-1-id-5-yl]phenolate);bis(2-[5-(dimethylcarbamoyl)pyrazol-1-id-3-yl]phenolate);tetrakis(manganese(3+));tetrahydroxide is sourced from PubChem (CID 139165863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).