1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C14H13F3N2OS — CID 24738516

IUPAC1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1SCCc1ccccc1
InChIInChI=1S/C14H13F3N2OS/c1-19-13(11(9-20)12(18-19)14(15,16)17)21-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyXBLXAHUFULSHRZ-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.59
Rot. Bonds5

About 1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 24738516) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID24738516
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1SCCc1ccccc1
InChIInChI=1S/C14H13F3N2OS/c1-19-13(11(9-20)12(18-19)14(15,16)17)21-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyXBLXAHUFULSHRZ-UHFFFAOYSA-N
XLogP3.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(methylthio)-3-phenyl-1H-pyrazole-4-carboxamide
CID 2819262
5-Chloro-1-methyl-3-{[(4-methylphenyl)sulfanyl]-methyl}-1H-pyrazole-4-carbaldehyde
CID 2763511
5-chloro-1-methyl-3-[(phenylsulfanyl)methyl]-1H-pyrazole-4-carbaldehyde
CID 2763780
2F-417S
CID 2773471
5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 2773473
5-[(4-Chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 2773830
1-Methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
CID 2783210
1H-Pyrazole-4-carboxaldehyde, 3-methyl-1-phenyl-5-(2-propenylthio)-
CID 10038140
5-(4-tert-Butylbenzylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde
CID 1473699
5-(4-Fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 18996927
5-(4-Fluorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 20623903
1-Methyl-5-[(2-methylphenyl)methylsulfanyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 24738515

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 24738516) is 1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1SCCc1ccccc1.
What is the InChIKey of 1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is XBLXAHUFULSHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-19-13(11(9-20)12(18-19)14(15,16)17)21-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 314.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 24738516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).