magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate)

C26H32MgN6O8S2 — CID 10326858

IUPACmagnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate)
SMILESCc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Mg+2]
InChIInChI=1S/2C13H17N3O4S.Mg/c2*1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h2*4-8H,9H2,1-3H3,(H,18,19,20);/q;;+2/p-2
InChIKeyNHMUJYOBLYTIKO-UHFFFAOYSA-L
MW645.02 g/mol
LogP0.47
Rot. Bonds8

About magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate)

magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate) (PubChem CID 10326858) has the molecular formula C26H32MgN6O8S2 and a molecular weight of 645.02 g/mol. Its IUPAC name is magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate).

Molecular Properties

Compound Namemagnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate)
PubChem CID10326858
Molecular FormulaC26H32MgN6O8S2
Molecular Weight645.02 g/mol
Exact Mass644.16
IUPAC Namemagnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate)
SMILESCc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Mg+2]
InChIInChI=1S/2C13H17N3O4S.Mg/c2*1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h2*4-8H,9H2,1-3H3,(H,18,19,20);/q;;+2/p-2
InChIKeyNHMUJYOBLYTIKO-UHFFFAOYSA-L
XLogP0.47
TPSA174.74 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Metamizole Sodium
CID 522325
Metamizole
CID 3111
Sulpyrine
CID 23674183
N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide
CID 545012
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-ethylmethanesulfonamide
CID 645207
Sulfamidopyrine sodium
CID 23667646
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-methylsulfonylanilino)propanamide
CID 2912654
Metamizole Sodium Salt
CID 16219288
Sulfamidopyrine
CID 19145
4,4'-[methylenebis(methylimino)]bis[1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one]
CID 69935
Dibupyrone
CID 23663456
Metamizole(1-)
CID 3110

Frequently Asked Questions

What is the IUPAC name of magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate)?
The IUPAC name of magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate) (CID 10326858) is magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate).
What is the SMILES notation for magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate)?
The canonical SMILES for magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate) is Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Mg+2].
What is the InChIKey of magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate)?
The InChIKey is NHMUJYOBLYTIKO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H17N3O4S.Mg/c2*1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h2*4-8H,9H2,1-3H3,(H,18,19,20);/q;;+2/p-2.
What are the key properties of magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate)?
magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate) has a molecular weight of 645.02 g/mol, XLogP of 0.47, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis([(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonate) is sourced from PubChem (CID 10326858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).