2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate

C18H16N3O6S- — CID 54703910

IUPAC2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
SMILESCc1c(NS(=O)(=O)c2ccc([O-])c(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O6S/c1-11-16(17(23)21(20(11)2)12-6-4-3-5-7-12)19-28(26,27)13-8-9-15(22)14(10-13)18(24)25/h3-10,19,22H,1-2H3,(H,24,25)/p-1
InChIKeyXXZOTDHXSIGLDU-UHFFFAOYSA-M
MW402.41 g/mol
LogP1.06
Rot. Bonds5

About 2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate

2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate (PubChem CID 54703910) has the molecular formula C18H16N3O6S- and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
PubChem CID54703910
Molecular FormulaC18H16N3O6S-
Molecular Weight402.41 g/mol
Exact Mass402.08
IUPAC Name2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
SMILESCc1c(NS(=O)(=O)c2ccc([O-])c(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17N3O6S/c1-11-16(17(23)21(20(11)2)12-6-4-3-5-7-12)19-28(26,27)13-8-9-15(22)14(10-13)18(24)25/h3-10,19,22H,1-2H3,(H,24,25)/p-1
InChIKeyXXZOTDHXSIGLDU-UHFFFAOYSA-M
XLogP1.06
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-2-methylbenzamide
CID 27537577
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9,10-dioxoanthracene-2-sulfonamide
CID 3636957
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxofluorene-2-sulfonamide
CID 3658051
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858668
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfonylbenzenesulfonamide
CID 16644049
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide
CID 163349923
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-phenylbenzamide
CID 24643280
3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid
CID 9234643
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9H-fluorene-2-sulfonamide
CID 3128176
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 4235954

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate?
The IUPAC name of 2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate (CID 54703910) is 2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate.
What is the SMILES notation for 2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate?
The canonical SMILES for 2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate is Cc1c(NS(=O)(=O)c2ccc([O-])c(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate?
The InChIKey is XXZOTDHXSIGLDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O6S/c1-11-16(17(23)21(20(11)2)12-6-4-3-5-7-12)19-28(26,27)13-8-9-15(22)14(10-13)18(24)25/h3-10,19,22H,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate?
2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate has a molecular weight of 402.41 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate is sourced from PubChem (CID 54703910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).