4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide

C15H19N3O5S — CID 118537918

IUPAC4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1
InChIInChI=1S/C15H19N3O5S/c1-17(8-9-23-3)24(21,22)12-6-4-11(5-7-12)14-13(10-19)15(20)18(2)16-14/h4-7,10,16H,8-9H2,1-3H3
InChIKeyOTVPYBXMNJPORQ-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.46
Rot. Bonds7

About 4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide

4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide (PubChem CID 118537918) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
PubChem CID118537918
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1
InChIInChI=1S/C15H19N3O5S/c1-17(8-9-23-3)24(21,22)12-6-4-11(5-7-12)14-13(10-19)15(20)18(2)16-14/h4-7,10,16H,8-9H2,1-3H3
InChIKeyOTVPYBXMNJPORQ-UHFFFAOYSA-N
XLogP0.46
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538383
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118537941
2,4-dimethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118538131
N-methoxy-N-methyl-4-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)benzenesulfonamide
CID 118538324
N-(2-methoxyethyl)-N-methyl-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonamide
CID 118538401
5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538426
4-(5-Hydroxy-4-methyl-1H-pyrazol-3-yl)-N,N-dimethylbenzene-1-sulfonamide
CID 118538456
4-(5-Hydroxy-1-methyl-1H-pyrazol-3-yl)-N,N-dimethylbenzene-1-sulfonamide
CID 118538504
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 118538509
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N,N-dimethylbenzenesulfonamide
CID 118538532
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538603
ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057116

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide (CID 118537918) is 4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide is COCCN(C)S(=O)(=O)c1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1.
What is the InChIKey of 4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is OTVPYBXMNJPORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-17(8-9-23-3)24(21,22)12-6-4-11(5-7-12)14-13(10-19)15(20)18(2)16-14/h4-7,10,16H,8-9H2,1-3H3.
What are the key properties of 4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 353.40 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 118537918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).