5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde

C17H14N2O4S — CID 118538426

IUPAC5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c(C=O)c1=O
InChIInChI=1S/C17H14N2O4S/c1-19-17(21)15(11-20)16(18-19)12-7-9-14(10-8-12)24(22,23)13-5-3-2-4-6-13/h2-11,18H,1H3
InChIKeyCNZUFLHDSUYHFC-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.03
Rot. Bonds4

About 5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde

5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 118538426) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID118538426
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCn1[nH]c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c(C=O)c1=O
InChIInChI=1S/C17H14N2O4S/c1-19-17(21)15(11-20)16(18-19)12-7-9-14(10-8-12)24(22,23)13-5-3-2-4-6-13/h2-11,18H,1H3
InChIKeyCNZUFLHDSUYHFC-UHFFFAOYSA-N
XLogP2.03
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one
CID 18409503
5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538213
5-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538383
2-methyl-5-(3-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118537883
4-(4-formyl-2-methyl-3-oxo-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 118537918
5-(4-ethylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118537933
5-Hydroxy-1-methyl-3-[4-(propan-2-ylsulfanyl)phenyl]-1H-pyrazole-4-carbaldehyde
CID 118537972
5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
CID 118538032
2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538157
2-methyl-5-(2-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538234
3-[4-(Benzenesulfonyl)phenyl]-1-methyl-1H-pyrazol-5-ol
CID 118538400
3-(4-Methylsulfanylphenyl)-5-oxo-1,2-dihydropyrazole-4-carbaldehyde
CID 118538403

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde (CID 118538426) is 5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is Cn1[nH]c(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c(C=O)c1=O.
What is the InChIKey of 5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is CNZUFLHDSUYHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-19-17(21)15(11-20)16(18-19)12-7-9-14(10-8-12)24(22,23)13-5-3-2-4-6-13/h2-11,18H,1H3.
What are the key properties of 5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde?
5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 342.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)phenyl]-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).