4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde

C11H10N2O3S — CID 146636385

IUPAC4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde
SMILESCS(=O)(=O)n1cc(-c2ccc(C=O)cc2)cn1
InChIInChI=1S/C11H10N2O3S/c1-17(15,16)13-7-11(6-12-13)10-4-2-9(8-14)3-5-10/h2-8H,1H3
InChIKeyYEZFQRNRLCONSJ-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.17
Rot. Bonds3

About 4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde

4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde (PubChem CID 146636385) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde
PubChem CID146636385
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde
SMILESCS(=O)(=O)n1cc(-c2ccc(C=O)cc2)cn1
InChIInChI=1S/C11H10N2O3S/c1-17(15,16)13-7-11(6-12-13)10-4-2-9(8-14)3-5-10/h2-8H,1H3
InChIKeyYEZFQRNRLCONSJ-UHFFFAOYSA-N
XLogP1.17
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde?
The IUPAC name of 4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde (CID 146636385) is 4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde is CS(=O)(=O)n1cc(-c2ccc(C=O)cc2)cn1.
What is the InChIKey of 4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde?
The InChIKey is YEZFQRNRLCONSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-17(15,16)13-7-11(6-12-13)10-4-2-9(8-14)3-5-10/h2-8H,1H3.
What are the key properties of 4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde?
4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde has a molecular weight of 250.28 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 146636385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).