1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde

C16H11F9N2O2S — CID 86644478

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C=O)cc1SCC(F)(F)F
InChIInChI=1S/C16H11F9N2O2S/c1-8-2-10(17)11(4-12(8)30-7-15(20,21)22)27-9(5-28)3-13(26-27)29-6-14(18,19)16(23,24)25/h2-5H,6-7H2,1H3
InChIKeyZKBLCVLGESGREK-UHFFFAOYSA-N
MW466.33 g/mol
LogP5.36
Rot. Bonds7

About 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde (PubChem CID 86644478) has the molecular formula C16H11F9N2O2S and a molecular weight of 466.33 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde
PubChem CID86644478
Molecular FormulaC16H11F9N2O2S
Molecular Weight466.33 g/mol
Exact Mass466.04
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C=O)cc1SCC(F)(F)F
InChIInChI=1S/C16H11F9N2O2S/c1-8-2-10(17)11(4-12(8)30-7-15(20,21)22)27-9(5-28)3-13(26-27)29-6-14(18,19)16(23,24)25/h2-5H,6-7H2,1H3
InChIKeyZKBLCVLGESGREK-UHFFFAOYSA-N
XLogP5.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.33
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde (CID 86644478) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde is Cc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C=O)cc1SCC(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde?
The InChIKey is ZKBLCVLGESGREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F9N2O2S/c1-8-2-10(17)11(4-12(8)30-7-15(20,21)22)27-9(5-28)3-13(26-27)29-6-14(18,19)16(23,24)25/h2-5H,6-7H2,1H3.
What are the key properties of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde has a molecular weight of 466.33 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde is sourced from PubChem (CID 86644478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).