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

C16H11F9N2O3S — CID 86644481

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H11F9N2O3S/c1-8-2-10(17)11(4-12(8)31(29)7-15(20,21)22)27-9(5-28)3-13(26-27)30-6-14(18,19)16(23,24)25/h2-5H,6-7H2,1H3
InChIKeyCYYIXIUEOCFQHR-UHFFFAOYSA-N
MW482.32 g/mol
LogP4.38
Rot. Bonds7

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

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde (PubChem CID 86644481) has the molecular formula C16H11F9N2O3S and a molecular weight of 482.32 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde
PubChem CID86644481
Molecular FormulaC16H11F9N2O3S
Molecular Weight482.32 g/mol
Exact Mass482.03
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H11F9N2O3S/c1-8-2-10(17)11(4-12(8)31(29)7-15(20,21)22)27-9(5-28)3-13(26-27)30-6-14(18,19)16(23,24)25/h2-5H,6-7H2,1H3
InChIKeyCYYIXIUEOCFQHR-UHFFFAOYSA-N
XLogP4.38
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 54.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde (CID 86644481) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)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-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)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)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde?
The InChIKey is CYYIXIUEOCFQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F9N2O3S/c1-8-2-10(17)11(4-12(8)31(29)7-15(20,21)22)27-9(5-28)3-13(26-27)30-6-14(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-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde has a molecular weight of 482.32 g/mol, XLogP of 4.38, 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-trifluoroethylsulfinyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbaldehyde is sourced from PubChem (CID 86644481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).