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

C19H13F5N2O3S — CID 2153758

IUPAC[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(Sc2c(F)c(F)c(F)c(F)c2F)c(C)nn1-c1ccccc1
InChIInChI=1S/C19H13F5N2O3S/c1-9-17(30-18-15(23)13(21)12(20)14(22)16(18)24)19(29-11(27)8-28-2)26(25-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyQLTVXBKRRUTEJG-UHFFFAOYSA-N
MW444.38 g/mol
LogP4.58
Rot. Bonds6

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

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate (PubChem CID 2153758) has the molecular formula C19H13F5N2O3S and a molecular weight of 444.38 g/mol. Its IUPAC name is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
PubChem CID2153758
Molecular FormulaC19H13F5N2O3S
Molecular Weight444.38 g/mol
Exact Mass444.06
IUPAC Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c(Sc2c(F)c(F)c(F)c(F)c2F)c(C)nn1-c1ccccc1
InChIInChI=1S/C19H13F5N2O3S/c1-9-17(30-18-15(23)13(21)12(20)14(22)16(18)24)19(29-11(27)8-28-2)26(25-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyQLTVXBKRRUTEJG-UHFFFAOYSA-N
XLogP4.58
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.58
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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Related Compounds

[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153747
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
CID 4231569
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 3654203
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4624494
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
CID 2153752
[3-methyl-4-(4-methylphenyl)sulfonyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 3241018
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 3-phenylpropanoate
CID 2153735
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 4-chlorobutanoate
CID 2316475
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclohexylpropanoate
CID 5071444
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 3352144
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 4282578

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate (CID 2153758) is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate.
What is the SMILES notation for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The canonical SMILES for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate is COCC(=O)Oc1c(Sc2c(F)c(F)c(F)c(F)c2F)c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
The InChIKey is QLTVXBKRRUTEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N2O3S/c1-9-17(30-18-15(23)13(21)12(20)14(22)16(18)24)19(29-11(27)8-28-2)26(25-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate?
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate has a molecular weight of 444.38 g/mol, XLogP of 4.58, 6 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-methoxyacetate is sourced from PubChem (CID 2153758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).