[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate

C21H23F3N2O5S — CID 54506945

IUPAC[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2c(C)nn(C)c2OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C21H23F3N2O5S/c1-10(2)11(3)16-12(4)14(8-9-15(16)32(7,29)30)18(27)17-13(5)25-26(6)19(17)31-20(28)21(22,23)24/h8-9H,1-7H3
InChIKeyYGJVYPZGWODPFF-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.95
Rot. Bonds5

About [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate

[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 54506945) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID54506945
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2c(C)nn(C)c2OC(=O)C(F)(F)F)c1C
InChIInChI=1S/C21H23F3N2O5S/c1-10(2)11(3)16-12(4)14(8-9-15(16)32(7,29)30)18(27)17-13(5)25-26(6)19(17)31-20(28)21(22,23)24/h8-9H,1-7H3
InChIKeyYGJVYPZGWODPFF-UHFFFAOYSA-N
XLogP3.95
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (CID 54506945) is [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate is CC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2c(C)nn(C)c2OC(=O)C(F)(F)F)c1C.
What is the InChIKey of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is YGJVYPZGWODPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-10(2)11(3)16-12(4)14(8-9-15(16)32(7,29)30)18(27)17-13(5)25-26(6)19(17)31-20(28)21(22,23)24/h8-9H,1-7H3.
What are the key properties of [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 472.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54506945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).