[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid

C13H17N3O4S — CID 3111

IUPAC[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid
SMILESCc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)
InChIKeyLVWZTYCIRDMTEY-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.77
Rot. Bonds4

About [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid

[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid (PubChem CID 3111) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid.

Molecular Properties

Compound Name[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid
PubChem CID3111
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid
SMILESCc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)
InChIKeyLVWZTYCIRDMTEY-UHFFFAOYSA-N
XLogP0.77
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 6009
Metamizole Sodium
CID 522325
Sulpyrine
CID 23674183
1-Acetyl-1,5,5-trimethyl-2-phenylsemioxamazide
CID 68214
Magnesium [(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]methanesulphonate
CID 10326858
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
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)ethanesulfonamide
CID 692885
Propionamide, N-antipyrinyl-
CID 203248
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

Frequently Asked Questions

What is the IUPAC name of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid?
The IUPAC name of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid (CID 3111) is [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid.
What is the SMILES notation for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid?
The canonical SMILES for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid is Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid?
The InChIKey is LVWZTYCIRDMTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20).
What are the key properties of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid?
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid has a molecular weight of 311.36 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methanesulfonic acid is sourced from PubChem (CID 3111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).