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

C22H18ClF5N2O3S — CID 4285949

IUPAC[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H18ClF5N2O3S/c1-10-19(34-20-17(27)15(25)14(24)16(26)18(20)28)21(30(29-10)22(2,3)4)33-13(31)9-32-12-7-5-11(23)6-8-12/h5-8H,9H2,1-4H3
InChIKeyDKMBGUAXIGBKIE-UHFFFAOYSA-N
MW520.91 g/mol
LogP6.43
Rot. Bonds6

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

[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate (PubChem CID 4285949) has the molecular formula C22H18ClF5N2O3S and a molecular weight of 520.91 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
PubChem CID4285949
Molecular FormulaC22H18ClF5N2O3S
Molecular Weight520.91 g/mol
Exact Mass520.06
IUPAC Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
SMILESCc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H18ClF5N2O3S/c1-10-19(34-20-17(27)15(25)14(24)16(26)18(20)28)21(30(29-10)22(2,3)4)33-13(31)9-32-12-7-5-11(23)6-8-12/h5-8H,9H2,1-4H3
InChIKeyDKMBGUAXIGBKIE-UHFFFAOYSA-N
XLogP6.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.91
LogP ≤ 56.43
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

2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)ethanone
CID 1352732
4-[(4-Chlorophenyl)sulfanyl]-3-methyl-1-phenyl-1H-pyrazol-5-YL 2-methoxyacetate
CID 2153736
[1-Tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxyacetate
CID 2153882
[3-Methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
CID 3622664
[3-Methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 4053941
[3-Methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxypropanoate
CID 4081201
2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}-2-oxoethyl 2,3,4,5,6-pentafluorophenyl ether
CID 4337746
[1-Tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 4349026
[1-Tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-phenoxypropanoate
CID 4381054
[3-Methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 4450029
[3-Methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-phenoxyacetate
CID 4571296
[1-Tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(2,4-dichlorophenoxy)acetate
CID 4659838

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-(4-chlorophenoxy)acetate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate (CID 4285949) is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate is Cc1nn(C(C)(C)C)c(OC(=O)COc2ccc(Cl)cc2)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-(4-chlorophenoxy)acetate?
The InChIKey is DKMBGUAXIGBKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF5N2O3S/c1-10-19(34-20-17(27)15(25)14(24)16(26)18(20)28)21(30(29-10)22(2,3)4)33-13(31)9-32-12-7-5-11(23)6-8-12/h5-8H,9H2,1-4H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate has a molecular weight of 520.91 g/mol, XLogP of 6.43, 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-(4-chlorophenoxy)acetate is sourced from PubChem (CID 4285949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).