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

C29H25F5N2O5S — CID 4624494

IUPAC[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2c(Sc3c(F)c(F)c(F)c(F)c3F)c(C)nn2-c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C29H25F5N2O5S/c1-5-38-18-13-16(14-19(39-6-2)25(18)40-7-3)29(37)41-28-26(15(4)35-36(28)17-11-9-8-10-12-17)42-27-23(33)21(31)20(30)22(32)24(27)34/h8-14H,5-7H2,1-4H3
InChIKeyCPGOOONKIUFTQT-UHFFFAOYSA-N
MW608.59 g/mol
LogP7.44
Rot. Bonds11

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

[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate (PubChem CID 4624494) has the molecular formula C29H25F5N2O5S and a molecular weight of 608.59 g/mol. Its IUPAC name is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
PubChem CID4624494
Molecular FormulaC29H25F5N2O5S
Molecular Weight608.59 g/mol
Exact Mass608.14
IUPAC Name[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2c(Sc3c(F)c(F)c(F)c(F)c3F)c(C)nn2-c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C29H25F5N2O5S/c1-5-38-18-13-16(14-19(39-6-2)25(18)40-7-3)29(37)41-28-26(15(4)35-36(28)17-11-9-8-10-12-17)42-27-23(33)21(31)20(30)22(32)24(27)34/h8-14H,5-7H2,1-4H3
InChIKeyCPGOOONKIUFTQT-UHFFFAOYSA-N
XLogP7.44
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
CID 4231569
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-ethoxynaphthalene-1-carboxylate
CID 5071443
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-methoxyacetate
CID 2153758
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4285839
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] cyclohexanecarboxylate
CID 3654203
[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 2-ethoxynaphthalene-1-carboxylate
CID 3499730
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4524615
(3-methyl-1-phenyl-4-phenylsulfanylpyrazol-5-yl) 2-methoxybenzoate
CID 2153705
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 5140345
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-(diethylsulfamoyl)benzoate
CID 4188596
[3-methyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chloro-6-fluorobenzoate
CID 3359829
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
CID 4100724

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
The IUPAC name of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate (CID 4624494) is [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)Oc2c(Sc3c(F)c(F)c(F)c(F)c3F)c(C)nn2-c2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
The InChIKey is CPGOOONKIUFTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N2O5S/c1-5-38-18-13-16(14-19(39-6-2)25(18)40-7-3)29(37)41-28-26(15(4)35-36(28)17-11-9-8-10-12-17)42-27-23(33)21(31)20(30)22(32)24(27)34/h8-14H,5-7H2,1-4H3.
What are the key properties of [3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate?
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate has a molecular weight of 608.59 g/mol, XLogP of 7.44, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 4624494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).