5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde

C18H16N2O3S — CID 71565179

IUPAC5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)Cc2ccccc2)c(-c2[nH]ncc2C=O)c1
InChIInChI=1S/C18H16N2O3S/c1-13-7-8-17(16(9-13)18-15(11-21)10-19-20-18)24(22,23)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)
InChIKeyDLTKWVZOZVHOSU-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.17
Rot. Bonds5

About 5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde

5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 71565179) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID71565179
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)Cc2ccccc2)c(-c2[nH]ncc2C=O)c1
InChIInChI=1S/C18H16N2O3S/c1-13-7-8-17(16(9-13)18-15(11-21)10-19-20-18)24(22,23)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)
InChIKeyDLTKWVZOZVHOSU-UHFFFAOYSA-N
XLogP3.17
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde (CID 71565179) is 5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde is Cc1ccc(S(=O)(=O)Cc2ccccc2)c(-c2[nH]ncc2C=O)c1.
What is the InChIKey of 5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is DLTKWVZOZVHOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13-7-8-17(16(9-13)18-15(11-21)10-19-20-18)24(22,23)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20).
What are the key properties of 5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde?
5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 340.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 71565179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).