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

C22H19F3N2O6S2 — CID 19599104

IUPAC[3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate
SMILESCn1nc(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19F3N2O6S2/c1-27-21(33-35(31,32)15-6-4-3-5-7-15)18(19(26-27)13-8-9-13)20(28)16-11-10-14(22(23,24)25)12-17(16)34(2,29)30/h3-7,10-13H,8-9H2,1-2H3
InChIKeyIYZPVHIJUMMIEG-UHFFFAOYSA-N
MW528.53 g/mol
LogP3.72
Rot. Bonds7

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

[3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate (PubChem CID 19599104) has the molecular formula C22H19F3N2O6S2 and a molecular weight of 528.53 g/mol. Its IUPAC name is [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate
PubChem CID19599104
Molecular FormulaC22H19F3N2O6S2
Molecular Weight528.53 g/mol
Exact Mass528.06
IUPAC Name[3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate
SMILESCn1nc(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19F3N2O6S2/c1-27-21(33-35(31,32)15-6-4-3-5-7-15)18(19(26-27)13-8-9-13)20(28)16-11-10-14(22(23,24)25)12-17(16)34(2,29)30/h3-7,10-13H,8-9H2,1-2H3
InChIKeyIYZPVHIJUMMIEG-UHFFFAOYSA-N
XLogP3.72
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 53.72
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
4-(4-Trifluoromethyl-2-methylsulfonylbenzoyl)-1-ethyl-3-methyl-5-pyrazolyl tosylate
CID 18466529
[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
(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-Ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
CID 53877291
[4-(8-Fluoro-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-1,3-dimethylpyrazol-5-yl] propane-1-sulfonate
CID 53881668
[1-Methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 3-cyclopropyl-4-methylbenzenesulfonate
CID 53908344
[3-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] trifluoromethanesulfonate
CID 53954059

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
The IUPAC name of [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate (CID 19599104) is [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate.
What is the SMILES notation for [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
The canonical SMILES for [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate is Cn1nc(C2CC2)c(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
The InChIKey is IYZPVHIJUMMIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O6S2/c1-27-21(33-35(31,32)15-6-4-3-5-7-15)18(19(26-27)13-8-9-13)20(28)16-11-10-14(22(23,24)25)12-17(16)34(2,29)30/h3-7,10-13H,8-9H2,1-2H3.
What are the key properties of [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
[3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate has a molecular weight of 528.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate is sourced from PubChem (CID 19599104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).