[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate

C24H15F5N2O2S — CID 2150734

IUPAC[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)Cc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H15F5N2O2S/c1-13-22(34-23-20(28)18(26)17(25)19(27)21(23)29)24(31(30-13)15-10-6-3-7-11-15)33-16(32)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyNZDFOJPHCGRDKT-UHFFFAOYSA-N
MW490.45 g/mol
LogP6.18
Rot. Bonds6

About [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate (PubChem CID 2150734) has the molecular formula C24H15F5N2O2S and a molecular weight of 490.45 g/mol. Its IUPAC name is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate.

Molecular Properties

Compound Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate
PubChem CID2150734
Molecular FormulaC24H15F5N2O2S
Molecular Weight490.45 g/mol
Exact Mass490.08
IUPAC Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)Cc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H15F5N2O2S/c1-13-22(34-23-20(28)18(26)17(25)19(27)21(23)29)24(31(30-13)15-10-6-3-7-11-15)33-16(32)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3
InChIKeyNZDFOJPHCGRDKT-UHFFFAOYSA-N
XLogP6.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate?
The IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate (CID 2150734) is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate.
What is the SMILES notation for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate?
The canonical SMILES for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate is Cc1nn(-c2ccccc2)c(OC(=O)Cc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate?
The InChIKey is NZDFOJPHCGRDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N2O2S/c1-13-22(34-23-20(28)18(26)17(25)19(27)21(23)29)24(31(30-13)15-10-6-3-7-11-15)33-16(32)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3.
What are the key properties of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate?
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate has a molecular weight of 490.45 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenylacetate is sourced from PubChem (CID 2150734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).