5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C13H10ClF3N2OS — CID 2773473

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-6H,7H2,1H3
InChIKeyVQFJCAGUPWZIKZ-UHFFFAOYSA-N
MW334.75 g/mol
LogP4.20
Rot. Bonds4

About 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 2773473) has the molecular formula C13H10ClF3N2OS and a molecular weight of 334.75 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID2773473
Molecular FormulaC13H10ClF3N2OS
Molecular Weight334.75 g/mol
Exact Mass334.02
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-6H,7H2,1H3
InChIKeyVQFJCAGUPWZIKZ-UHFFFAOYSA-N
XLogP4.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 54.20
H-Bond Donors ≤ 50
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-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 2773473) is 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1SCc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is VQFJCAGUPWZIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-6H,7H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 334.75 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 2773473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).