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

C24H14ClF5N2O3S — CID 3622664

IUPAC[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccc(Cl)cc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H14ClF5N2O3S/c1-12-22(36-23-20(29)18(27)17(26)19(28)21(23)30)24(32(31-12)14-5-3-2-4-6-14)35-16(33)11-34-15-9-7-13(25)8-10-15/h2-10H,11H2,1H3
InChIKeyPLQRVLMAQBWDFI-UHFFFAOYSA-N
MW540.90 g/mol
LogP6.67
Rot. Bonds7

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

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate (PubChem CID 3622664) has the molecular formula C24H14ClF5N2O3S and a molecular weight of 540.90 g/mol. Its IUPAC name is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
PubChem CID3622664
Molecular FormulaC24H14ClF5N2O3S
Molecular Weight540.90 g/mol
Exact Mass540.03
IUPAC Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(OC(=O)COc2ccc(Cl)cc2)c1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H14ClF5N2O3S/c1-12-22(36-23-20(29)18(27)17(26)19(28)21(23)30)24(32(31-12)14-5-3-2-4-6-14)35-16(33)11-34-15-9-7-13(25)8-10-15/h2-10H,11H2,1H3
InChIKeyPLQRVLMAQBWDFI-UHFFFAOYSA-N
XLogP6.67
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.90
LogP ≤ 56.67
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)acetate?
The IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate (CID 3622664) is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate is Cc1nn(-c2ccccc2)c(OC(=O)COc2ccc(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)acetate?
The InChIKey is PLQRVLMAQBWDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF5N2O3S/c1-12-22(36-23-20(29)18(27)17(26)19(28)21(23)30)24(32(31-12)14-5-3-2-4-6-14)35-16(33)11-34-15-9-7-13(25)8-10-15/h2-10H,11H2,1H3.
What are the key properties of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate?
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-(4-chlorophenoxy)acetate has a molecular weight of 540.90 g/mol, XLogP of 6.67, 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)acetate is sourced from PubChem (CID 3622664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).