2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde

C15H17N3O5S — CID 118538603

IUPAC2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C=O)c1=O
InChIInChI=1S/C15H17N3O5S/c1-17-15(20)13(10-19)14(16-17)11-2-4-12(5-3-11)24(21,22)18-6-8-23-9-7-18/h2-5,10,16H,6-9H2,1H3
InChIKeyOPDIYQMSRZTSGD-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.21
Rot. Bonds4

About 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde

2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 118538603) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID118538603
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C=O)c1=O
InChIInChI=1S/C15H17N3O5S/c1-17-15(20)13(10-19)14(16-17)11-2-4-12(5-3-11)24(21,22)18-6-8-23-9-7-18/h2-5,10,16H,6-9H2,1H3
InChIKeyOPDIYQMSRZTSGD-UHFFFAOYSA-N
XLogP0.21
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.21
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
5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-1H-pyrazol-3-one
CID 118538474
4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 118537918
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-(2-methoxyethyl)-N-methyl-4-(2-methyl-3-oxo-1H-pyrazol-5-yl)benzenesulfonamide
CID 118538401
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
2,4-dimethyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118542181
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrazol-3-one
CID 118542346
ethyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057116
tert-butyl 2-[5-[4-(dimethylsulfamoyl)phenyl]-4-methyl-3-oxo-1H-pyrazol-2-yl]acetate
CID 129057202

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (CID 118538603) is 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is Cn1[nH]c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C=O)c1=O.
What is the InChIKey of 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is OPDIYQMSRZTSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-17-15(20)13(10-19)14(16-17)11-2-4-12(5-3-11)24(21,22)18-6-8-23-9-7-18/h2-5,10,16H,6-9H2,1H3.
What are the key properties of 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 351.38 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).