1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde

C16H13N3O3S — CID 22014652

IUPAC1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-n2nc(C=O)cc2-c2cccnc2)cc1
InChIInChI=1S/C16H13N3O3S/c1-23(21,22)15-6-4-14(5-7-15)19-16(9-13(11-20)18-19)12-3-2-8-17-10-12/h2-11H,1H3
InChIKeyLWYZXVLSMPJLIE-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.15
Rot. Bonds4

About 1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde

1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde (PubChem CID 22014652) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde
PubChem CID22014652
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-n2nc(C=O)cc2-c2cccnc2)cc1
InChIInChI=1S/C16H13N3O3S/c1-23(21,22)15-6-4-14(5-7-15)19-16(9-13(11-20)18-19)12-3-2-8-17-10-12/h2-11H,1H3
InChIKeyLWYZXVLSMPJLIE-UHFFFAOYSA-N
XLogP2.15
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde?
The IUPAC name of 1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde (CID 22014652) is 1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde is CS(=O)(=O)c1ccc(-n2nc(C=O)cc2-c2cccnc2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde?
The InChIKey is LWYZXVLSMPJLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-23(21,22)15-6-4-14(5-7-15)19-16(9-13(11-20)18-19)12-3-2-8-17-10-12/h2-11H,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde?
1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde has a molecular weight of 327.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-5-pyridin-3-ylpyrazole-3-carbaldehyde is sourced from PubChem (CID 22014652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).