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

C22H25F3N2O5S — CID 54464100

IUPAC[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C22H25F3N2O5S/c1-8-27-20(32-21(29)22(23,24)25)18(14(6)26-27)19(28)15-9-10-16(33(7,30)31)17(13(15)5)12(4)11(2)3/h9-10H,8H2,1-7H3
InChIKeyXDQQAAJBSCACFX-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.44
Rot. Bonds6

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

[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 54464100) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID54464100
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C22H25F3N2O5S/c1-8-27-20(32-21(29)22(23,24)25)18(14(6)26-27)19(28)15-9-10-16(33(7,30)31)17(13(15)5)12(4)11(2)3/h9-10H,8H2,1-7H3
InChIKeyXDQQAAJBSCACFX-UHFFFAOYSA-N
XLogP4.44
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate (CID 54464100) is [1-ethyl-3-methyl-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-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate is CCn1nc(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 [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is XDQQAAJBSCACFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-8-27-20(32-21(29)22(23,24)25)18(14(6)26-27)19(28)15-9-10-16(33(7,30)31)17(13(15)5)12(4)11(2)3/h9-10H,8H2,1-7H3.
What are the key properties of [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate?
[1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 486.51 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54464100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).