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

C24H15F5N2O3S — CID 4571296

IUPAC[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H15F5N2O3S/c1-13-22(35-23-20(28)18(26)17(25)19(27)21(23)29)24(31(30-13)14-8-4-2-5-9-14)34-16(32)12-33-15-10-6-3-7-11-15/h2-11H,12H2,1H3
InChIKeyBGCJRGAFQISOHK-UHFFFAOYSA-N
MW506.45 g/mol
LogP6.01
Rot. Bonds7

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

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate (PubChem CID 4571296) has the molecular formula C24H15F5N2O3S and a molecular weight of 506.45 g/mol. Its IUPAC name is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
PubChem CID4571296
Molecular FormulaC24H15F5N2O3S
Molecular Weight506.45 g/mol
Exact Mass506.07
IUPAC Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccccc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H15F5N2O3S/c1-13-22(35-23-20(28)18(26)17(25)19(27)21(23)29)24(31(30-13)14-8-4-2-5-9-14)34-16(32)12-33-15-10-6-3-7-11-15/h2-11H,12H2,1H3
InChIKeyBGCJRGAFQISOHK-UHFFFAOYSA-N
XLogP6.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 56.01
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 [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate?
The IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate (CID 4571296) is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate.
What is the SMILES notation for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate?
The canonical SMILES for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate is Cc1nn(-c2ccccc2)c(OC(=O)COc2ccccc2)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-phenoxyacetate?
The InChIKey is BGCJRGAFQISOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N2O3S/c1-13-22(35-23-20(28)18(26)17(25)19(27)21(23)29)24(31(30-13)14-8-4-2-5-9-14)34-16(32)12-33-15-10-6-3-7-11-15/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-phenoxyacetate?
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate has a molecular weight of 506.45 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenoxyacetate is sourced from PubChem (CID 4571296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).