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

C23H21F3N2O6S2 — CID 15452086

IUPAC[3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(C(F)(F)F)cc3S(C)(=O)=O)c(C3CC3)nn2C)cc1
InChIInChI=1S/C23H21F3N2O6S2/c1-13-4-9-16(10-5-13)36(32,33)34-22-19(20(14-6-7-14)27-28(22)2)21(29)17-11-8-15(23(24,25)26)12-18(17)35(3,30)31/h4-5,8-12,14H,6-7H2,1-3H3
InChIKeyLZVJCLFGFUZEFO-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.03
Rot. Bonds7

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

[3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 15452086) has the molecular formula C23H21F3N2O6S2 and a molecular weight of 542.56 g/mol. Its IUPAC name is [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID15452086
Molecular FormulaC23H21F3N2O6S2
Molecular Weight542.56 g/mol
Exact Mass542.08
IUPAC Name[3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(C(F)(F)F)cc3S(C)(=O)=O)c(C3CC3)nn2C)cc1
InChIInChI=1S/C23H21F3N2O6S2/c1-13-4-9-16(10-5-13)36(32,33)34-22-19(20(14-6-7-14)27-28(22)2)21(29)17-11-8-15(23(24,25)26)12-18(17)35(3,30)31/h4-5,8-12,14H,6-7H2,1-3H3
InChIKeyLZVJCLFGFUZEFO-UHFFFAOYSA-N
XLogP4.03
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate (CID 15452086) is [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(C(F)(F)F)cc3S(C)(=O)=O)c(C3CC3)nn2C)cc1.
What is the InChIKey of [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is LZVJCLFGFUZEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O6S2/c1-13-4-9-16(10-5-13)36(32,33)34-22-19(20(14-6-7-14)27-28(22)2)21(29)17-11-8-15(23(24,25)26)12-18(17)35(3,30)31/h4-5,8-12,14H,6-7H2,1-3H3.
What are the key properties of [3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
[3-cyclopropyl-1-methyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 542.56 g/mol, XLogP of 4.03, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 15452086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).