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

C12H15N3O4S — CID 19145

IUPAC[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
SMILESCc1c(NCS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C12H15N3O4S/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18,19)
InChIKeyVRESBCAKEFFDQB-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.74
Rot. Bonds4

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

[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid (PubChem CID 19145) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid.

Molecular Properties

Compound Name[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
PubChem CID19145
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
SMILESCc1c(NCS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C12H15N3O4S/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18,19)
InChIKeyVRESBCAKEFFDQB-UHFFFAOYSA-N
XLogP0.74
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one
CID 4962939
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite
CID 72714235
1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one
CID 110823818
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 2862939
CID 175754430
CID 175754430
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,5-trimethylbenzenesulfonamide
CID 7573888
4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110823611
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
4-(benzimidazol-1-ylmethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3967141
4-[2-(2-hydroxyphenyl)hydrazinyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 58969767
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120

Frequently Asked Questions

What is the IUPAC name of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid?
The IUPAC name of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid (CID 19145) is [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid.
What is the SMILES notation for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid?
The canonical SMILES for [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid is Cc1c(NCS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid?
The InChIKey is VRESBCAKEFFDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-9-11(13-8-20(17,18)19)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3,(H,17,18,19).
What are the key properties of [(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid?
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid has a molecular weight of 297.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 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)amino]methanesulfonic acid is sourced from PubChem (CID 19145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).