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

C22H17Cl2F5N2O3S — CID 4659838

IUPAC[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2Cl)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H17Cl2F5N2O3S/c1-9-19(35-20-17(28)15(26)14(25)16(27)18(20)29)21(31(30-9)22(2,3)4)34-13(32)8-33-12-6-5-10(23)7-11(12)24/h5-7H,8H2,1-4H3
InChIKeyPOOOBNSMLXSUGG-UHFFFAOYSA-N
MW555.35 g/mol
LogP7.08
Rot. Bonds6

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

[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 4659838) has the molecular formula C22H17Cl2F5N2O3S and a molecular weight of 555.35 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID4659838
Molecular FormulaC22H17Cl2F5N2O3S
Molecular Weight555.35 g/mol
Exact Mass554.03
IUPAC Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2Cl)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H17Cl2F5N2O3S/c1-9-19(35-20-17(28)15(26)14(25)16(27)18(20)29)21(31(30-9)22(2,3)4)34-13(32)8-33-12-6-5-10(23)7-11(12)24/h5-7H,8H2,1-4H3
InChIKeyPOOOBNSMLXSUGG-UHFFFAOYSA-N
XLogP7.08
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.35
LogP ≤ 57.08
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-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate (CID 4659838) is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate is Cc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2Cl)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-(2,4-dichlorophenoxy)acetate?
The InChIKey is POOOBNSMLXSUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F5N2O3S/c1-9-19(35-20-17(28)15(26)14(25)16(27)18(20)29)21(31(30-9)22(2,3)4)34-13(32)8-33-12-6-5-10(23)7-11(12)24/h5-7H,8H2,1-4H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate?
[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 555.35 g/mol, XLogP of 7.08, 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-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 4659838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).