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

C25H25F5N2O4S — CID 4170577

IUPAC[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2c(Sc3c(F)c(F)c(F)c(F)c3F)c(C)nn2C(C)(C)C)cc1OCC
InChIInChI=1S/C25H25F5N2O4S/c1-7-34-14-10-9-13(11-15(14)35-8-2)24(33)36-23-21(12(3)31-32(23)25(4,5)6)37-22-19(29)17(27)16(26)18(28)20(22)30/h9-11H,7-8H2,1-6H3
InChIKeyLCYMQTMWUUORRY-UHFFFAOYSA-N
MW544.54 g/mol
LogP6.81
Rot. Bonds8

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

[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate (PubChem CID 4170577) has the molecular formula C25H25F5N2O4S and a molecular weight of 544.54 g/mol. Its IUPAC name is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate.

Molecular Properties

Compound Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate
PubChem CID4170577
Molecular FormulaC25H25F5N2O4S
Molecular Weight544.54 g/mol
Exact Mass544.15
IUPAC Name[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2c(Sc3c(F)c(F)c(F)c(F)c3F)c(C)nn2C(C)(C)C)cc1OCC
InChIInChI=1S/C25H25F5N2O4S/c1-7-34-14-10-9-13(11-15(14)35-8-2)24(33)36-23-21(12(3)31-32(23)25(4,5)6)37-22-19(29)17(27)16(26)18(28)20(22)30/h9-11H,7-8H2,1-6H3
InChIKeyLCYMQTMWUUORRY-UHFFFAOYSA-N
XLogP6.81
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[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
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate
CID 2153844
[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 5-chloro-2-nitrobenzoate
CID 4084684
ethyl 3,4-diethoxybenzoate
CID 586407
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate
CID 5048639
N-(1,3-dimethylpyrazol-4-yl)-3,4-diethoxybenzamide
CID 19346004
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
1-(3,4-diethoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566524
[4-(tetrazol-1-yl)phenyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 29438607

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate?
The IUPAC name of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate (CID 4170577) is [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate.
What is the SMILES notation for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate?
The canonical SMILES for [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2c(Sc3c(F)c(F)c(F)c(F)c3F)c(C)nn2C(C)(C)C)cc1OCC.
What is the InChIKey of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate?
The InChIKey is LCYMQTMWUUORRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N2O4S/c1-7-34-14-10-9-13(11-15(14)35-8-2)24(33)36-23-21(12(3)31-32(23)25(4,5)6)37-22-19(29)17(27)16(26)18(28)20(22)30/h9-11H,7-8H2,1-6H3.
What are the key properties of [1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate?
[1-tert-butyl-3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanylpyrazol-5-yl] 3,4-diethoxybenzoate has a molecular weight of 544.54 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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] 3,4-diethoxybenzoate is sourced from PubChem (CID 4170577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).