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

C16H10F9N3OS — CID 86644476

IUPAC1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C#N)cc1SCC(F)(F)F
InChIInChI=1S/C16H10F9N3OS/c1-8-2-10(17)11(4-12(8)30-7-15(20,21)22)28-9(5-26)3-13(27-28)29-6-14(18,19)16(23,24)25/h2-4H,6-7H2,1H3
InChIKeyPPKRCYIIDJYKJT-UHFFFAOYSA-N
MW463.33 g/mol
LogP5.42
Rot. Bonds6

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

1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile (PubChem CID 86644476) has the molecular formula C16H10F9N3OS and a molecular weight of 463.33 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-carbonitrile.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile
PubChem CID86644476
Molecular FormulaC16H10F9N3OS
Molecular Weight463.33 g/mol
Exact Mass463.04
IUPAC Name1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile
SMILESCc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C#N)cc1SCC(F)(F)F
InChIInChI=1S/C16H10F9N3OS/c1-8-2-10(17)11(4-12(8)30-7-15(20,21)22)28-9(5-26)3-13(27-28)29-6-14(18,19)16(23,24)25/h2-4H,6-7H2,1H3
InChIKeyPPKRCYIIDJYKJT-UHFFFAOYSA-N
XLogP5.42
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Methylpropoxy)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 44438703
4-[3,5-Dimethyl-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]pyrazol-1-yl]benzonitrile
CID 57926581
1-{2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylthio)phenyl}-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 86644431
1-{2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl}-5-methyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 86644432
1-{2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylthio)phenyl}-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole
CID 86644443
1-{2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl}-5-methyl-3-(3,3,3-trifluoropropoxy)pyrazole
CID 86644444
5-Chloro 1-{2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl}-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole
CID 86644454
5-Chloro 1-{2-fluoro-4-methyl-5-(2,2,2-trifluoroethylthio)phenyl}-3-(1,1,2,3,3,3-hexafluoropropoxy)pyrazole
CID 86644455
5-Cyano-1-{2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl}-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 86644475
1-{2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylthio)phenyl}-5-hydroxymethyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 86644477
1-{2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylthio)phenyl}-5-formyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 86644478
1-{2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl}-5-hydroxymethyl-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole
CID 86644479

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-carbonitrile?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile (CID 86644476) is 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile.
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-carbonitrile?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile is Cc1cc(F)c(-n2nc(OCC(F)(F)C(F)(F)F)cc2C#N)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-carbonitrile?
The InChIKey is PPKRCYIIDJYKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F9N3OS/c1-8-2-10(17)11(4-12(8)30-7-15(20,21)22)28-9(5-26)3-13(27-28)29-6-14(18,19)16(23,24)25/h2-4H,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-carbonitrile?
1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(2,2,3,3,3-pentafluoropropoxy)pyrazole-5-carbonitrile has a molecular weight of 463.33 g/mol, XLogP of 5.42, 6 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-carbonitrile is sourced from PubChem (CID 86644476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).