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

C15H15F3N2OS — CID 143514955

IUPAC1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCn1nc(C(F)(F)F)c(C=O)c1SCCc1ccccc1
InChIInChI=1S/C15H15F3N2OS/c1-2-20-14(12(10-21)13(19-20)15(16,17)18)22-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyCAFAVRBORIZCNY-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.07
Rot. Bonds6

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

1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 143514955) has the molecular formula C15H15F3N2OS and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID143514955
Molecular FormulaC15H15F3N2OS
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC Name1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCn1nc(C(F)(F)F)c(C=O)c1SCCc1ccccc1
InChIInChI=1S/C15H15F3N2OS/c1-2-20-14(12(10-21)13(19-20)15(16,17)18)22-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyCAFAVRBORIZCNY-UHFFFAOYSA-N
XLogP4.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.07
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 1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 143514955) is 1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is CCn1nc(C(F)(F)F)c(C=O)c1SCCc1ccccc1.
What is the InChIKey of 1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is CAFAVRBORIZCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2OS/c1-2-20-14(12(10-21)13(19-20)15(16,17)18)22-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3.
What are the key properties of 1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 328.36 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(2-phenylethylsulfanyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 143514955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).