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

C19H15F3N2O4S — CID 10740984

IUPAC[4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccccc3)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-12-8-10-14(11-9-12)29(26,27)28-18-15(16(25)13-6-4-3-5-7-13)17(19(20,21)22)23-24(18)2/h3-11H,1-2H3
InChIKeySXTHEBQXFZJTIW-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.75
Rot. Bonds5

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

[4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 10740984) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is [4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID10740984
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Name[4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccccc3)c(C(F)(F)F)nn2C)cc1
InChIInChI=1S/C19H15F3N2O4S/c1-12-8-10-14(11-9-12)29(26,27)28-18-15(16(25)13-6-4-3-5-7-13)17(19(20,21)22)23-24(18)2/h3-11H,1-2H3
InChIKeySXTHEBQXFZJTIW-UHFFFAOYSA-N
XLogP3.75
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Pyrazolynate
CID 42619
Methanone, (5-hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)(2-(methylsulfonyl)-4-(trifluoromethyl)phenyl)-, potassium salt (1:1)
CID 23664786
[4-(4-Methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 10551662
[4-(2,4-Dichlorobenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 10815031
[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-Cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-3-yl] benzenesulfonate
CID 19599104
[1-Ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
CID 53877291
[3-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] trifluoromethanesulfonate
CID 53954059
[1,3-Dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
CID 53982429
[1-Butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
CID 54370018

Frequently Asked Questions

What is the IUPAC name of [4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate (CID 10740984) is [4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccccc3)c(C(F)(F)F)nn2C)cc1.
What is the InChIKey of [4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is SXTHEBQXFZJTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-12-8-10-14(11-9-12)29(26,27)28-18-15(16(25)13-6-4-3-5-7-13)17(19(20,21)22)23-24(18)2/h3-11H,1-2H3.
What are the key properties of [4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
[4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 424.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyl-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10740984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).