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

C23H27F3N2O5S — CID 54137008

IUPAC[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C23H27F3N2O5S/c1-8-11-28-21(33-22(30)23(24,25)26)19(15(6)27-28)20(29)16-9-10-17(34(7,31)32)18(14(16)5)13(4)12(2)3/h9-10H,8,11H2,1-7H3
InChIKeyNYKWATATVGFBBS-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.83
Rot. Bonds7

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

[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 54137008) has the molecular formula C23H27F3N2O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID54137008
Molecular FormulaC23H27F3N2O5S
Molecular Weight500.54 g/mol
Exact Mass500.16
IUPAC Name[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C23H27F3N2O5S/c1-8-11-28-21(33-22(30)23(24,25)26)19(15(6)27-28)20(29)16-9-10-17(34(7,31)32)18(14(16)5)13(4)12(2)3/h9-10H,8,11H2,1-7H3
InChIKeyNYKWATATVGFBBS-UHFFFAOYSA-N
XLogP4.83
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate (CID 54137008) is [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate is CCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F.
What is the InChIKey of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is NYKWATATVGFBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O5S/c1-8-11-28-21(33-22(30)23(24,25)26)19(15(6)27-28)20(29)16-9-10-17(34(7,31)32)18(14(16)5)13(4)12(2)3/h9-10H,8,11H2,1-7H3.
What are the key properties of [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate?
[3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 500.54 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54137008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).