[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate

C22H19F5N2O3S — CID 2153882

IUPAC[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H19F5N2O3S/c1-11-19(33-20-17(26)15(24)14(23)16(25)18(20)27)21(29(28-11)22(2,3)4)32-13(30)10-31-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3
InChIKeyFDVBTERLNJJPHP-UHFFFAOYSA-N
MW486.46 g/mol
LogP5.78
Rot. Bonds6

About [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate

[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate (PubChem CID 2153882) has the molecular formula C22H19F5N2O3S and a molecular weight of 486.46 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate
PubChem CID2153882
Molecular FormulaC22H19F5N2O3S
Molecular Weight486.46 g/mol
Exact Mass486.10
IUPAC Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H19F5N2O3S/c1-11-19(33-20-17(26)15(24)14(23)16(25)18(20)27)21(29(28-11)22(2,3)4)32-13(30)10-31-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3
InChIKeyFDVBTERLNJJPHP-UHFFFAOYSA-N
XLogP5.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate (CID 2153882) is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate is Cc1nn(C(C)(C)C)c(OC(=O)COc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate?
The InChIKey is FDVBTERLNJJPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N2O3S/c1-11-19(33-20-17(26)15(24)14(23)16(25)18(20)27)21(29(28-11)22(2,3)4)32-13(30)10-31-12-8-6-5-7-9-12/h5-9H,10H2,1-4H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate?
[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate has a molecular weight of 486.46 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate is sourced from PubChem (CID 2153882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).