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

C26H18ClF5N2O3S — CID 4053941

IUPAC[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H18ClF5N2O3S/c1-13-22(38-23-20(31)18(29)17(28)19(30)21(23)32)24(34(33-13)15-7-5-4-6-8-15)36-25(35)26(2,3)37-16-11-9-14(27)10-12-16/h4-12H,1-3H3
InChIKeyWCJSTYSCRLMMET-UHFFFAOYSA-N
MW568.95 g/mol
LogP7.44
Rot. Bonds7

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

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 4053941) has the molecular formula C26H18ClF5N2O3S and a molecular weight of 568.95 g/mol. Its IUPAC name is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID4053941
Molecular FormulaC26H18ClF5N2O3S
Molecular Weight568.95 g/mol
Exact Mass568.06
IUPAC Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H18ClF5N2O3S/c1-13-22(38-23-20(31)18(29)17(28)19(30)21(23)32)24(34(33-13)15-7-5-4-6-8-15)36-25(35)26(2,3)37-16-11-9-14(27)10-12-16/h4-12H,1-3H3
InChIKeyWCJSTYSCRLMMET-UHFFFAOYSA-N
XLogP7.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.95
LogP ≤ 57.44
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-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate (CID 4053941) is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate is Cc1nn(-c2ccccc2)c(OC(=O)C(C)(C)Oc2ccc(Cl)cc2)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-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is WCJSTYSCRLMMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF5N2O3S/c1-13-22(38-23-20(31)18(29)17(28)19(30)21(23)32)24(34(33-13)15-7-5-4-6-8-15)36-25(35)26(2,3)37-16-11-9-14(27)10-12-16/h4-12H,1-3H3.
What are the key properties of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate?
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 568.95 g/mol, XLogP of 7.44, 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-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 4053941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).