5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C13H10F4N2OS — CID 143514932

IUPAC5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1SCc1ccccc1F
InChIInChI=1S/C13H10F4N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6H,7H2,1H3
InChIKeyMUKRPBSHKMXUMG-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.68
Rot. Bonds4

About 5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 143514932) has the molecular formula C13H10F4N2OS and a molecular weight of 318.30 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID143514932
Molecular FormulaC13H10F4N2OS
Molecular Weight318.30 g/mol
Exact Mass318.04
IUPAC Name5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCn1nc(C(F)(F)F)c(C=O)c1SCc1ccccc1F
InChIInChI=1S/C13H10F4N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6H,7H2,1H3
InChIKeyMUKRPBSHKMXUMG-UHFFFAOYSA-N
XLogP3.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.68
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-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 143514932) is 5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is Cn1nc(C(F)(F)F)c(C=O)c1SCc1ccccc1F.
What is the InChIKey of 5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is MUKRPBSHKMXUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2OS/c1-19-12(9(6-20)11(18-19)13(15,16)17)21-7-8-4-2-3-5-10(8)14/h2-6H,7H2,1H3.
What are the key properties of 5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 318.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 143514932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).