3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid

C20H21N3O5S — CID 9234643

IUPAC3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid
SMILESCc1c(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H21N3O5S/c1-14-19(20(26)23(22(14)2)16-6-4-3-5-7-16)21-29(27,28)17-11-8-15(9-12-17)10-13-18(24)25/h3-9,11-12,21H,10,13H2,1-2H3,(H,24,25)
InChIKeyITZVQAKUXDWMMA-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.30
Rot. Bonds7

About 3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid

3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid (PubChem CID 9234643) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid
PubChem CID9234643
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid
SMILESCc1c(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H21N3O5S/c1-14-19(20(26)23(22(14)2)16-6-4-3-5-7-16)21-29(27,28)17-11-8-15(9-12-17)10-13-18(24)25/h3-9,11-12,21H,10,13H2,1-2H3,(H,24,25)
InChIKeyITZVQAKUXDWMMA-UHFFFAOYSA-N
XLogP2.30
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(3-methylbutyl)benzenesulfonamide
CID 39769497
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-phenylbenzamide
CID 24643280
2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
CID 54703910
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 55346034
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-(2-chlorophenyl)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzamide
CID 26574997
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 4235954
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
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)-9-oxofluorene-2-sulfonamide
CID 3658051
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfonylbenzenesulfonamide
CID 16644049

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid (CID 9234643) is 3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid is Cc1c(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is ITZVQAKUXDWMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-14-19(20(26)23(22(14)2)16-6-4-3-5-7-16)21-29(27,28)17-11-8-15(9-12-17)10-13-18(24)25/h3-9,11-12,21H,10,13H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid?
3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 415.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 9234643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).