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

C24H24N4O4S2 — CID 118541951

IUPAC2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1.CSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1
InChIInChI=1S/2C12H12N2O2S/c2*1-14-12(16)10(7-15)11(13-14)8-3-5-9(17-2)6-4-8/h2*3-7,13H,1-2H3
InChIKeyMGJSPOMSQZNSQI-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.83
Rot. Bonds6

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

2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (PubChem CID 118541951) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
PubChem CID118541951
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1.CSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1
InChIInChI=1S/2C12H12N2O2S/c2*1-14-12(16)10(7-15)11(13-14)8-3-5-9(17-2)6-4-8/h2*3-7,13H,1-2H3
InChIKeyMGJSPOMSQZNSQI-UHFFFAOYSA-N
XLogP3.83
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde (CID 118541951) is 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is CSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1.CSc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1.
What is the InChIKey of 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
The InChIKey is MGJSPOMSQZNSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2O2S/c2*1-14-12(16)10(7-15)11(13-14)8-3-5-9(17-2)6-4-8/h2*3-7,13H,1-2H3.
What are the key properties of 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde?
2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde has a molecular weight of 496.61 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118541951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).