[1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate

C22H21F3N2O6S2 — CID 18466529

IUPAC[1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCCn1nc(C)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21F3N2O6S2/c1-5-27-21(33-35(31,32)16-9-6-13(2)7-10-16)19(14(3)26-27)20(28)17-11-8-15(22(23,24)25)12-18(17)34(4,29)30/h6-12H,5H2,1-4H3
InChIKeySINZLGPFOQAEEI-UHFFFAOYSA-N
MW530.55 g/mol
LogP3.94
Rot. Bonds7

About [1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate

[1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 18466529) has the molecular formula C22H21F3N2O6S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is [1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID18466529
Molecular FormulaC22H21F3N2O6S2
Molecular Weight530.55 g/mol
Exact Mass530.08
IUPAC Name[1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCCn1nc(C)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H21F3N2O6S2/c1-5-27-21(33-35(31,32)16-9-6-13(2)7-10-16)19(14(3)26-27)20(28)17-11-8-15(22(23,24)25)12-18(17)34(4,29)30/h6-12H,5H2,1-4H3
InChIKeySINZLGPFOQAEEI-UHFFFAOYSA-N
XLogP3.94
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methanone, (5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)-, potassium salt (1:1)
CID 23664786
[4-Benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 10740984
[5-Cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-3-yl] 4-methylbenzenesulfonate
CID 15452086
2-[1-Ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]-4-methylbenzenesulfonic acid
CID 17974654
[5-Cyclopropyl-2-methyl-4-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]pyrazol-3-yl] 4-methylbenzenesulfonate
CID 19599100
[5-(2-Chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 19599103
[5-Cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-3-yl] benzenesulfonate
CID 19599104
(3-Cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 19599107
[4-(8-Fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] 4-methylbenzenesulfonate
CID 53650057
[1-Butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
CID 53719383
[3-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53781695
[1-Butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53839962

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate (CID 18466529) is [1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate is CCn1nc(C)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is SINZLGPFOQAEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O6S2/c1-5-27-21(33-35(31,32)16-9-6-13(2)7-10-16)19(14(3)26-27)20(28)17-11-8-15(22(23,24)25)12-18(17)34(4,29)30/h6-12H,5H2,1-4H3.
What are the key properties of [1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
[1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 530.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 18466529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).