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

C22H25F3N2O5S — CID 54026213

IUPAC[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C22H25F3N2O5S/c1-7-10-27-20(32-21(29)22(23,24)25)16(11-26-27)19(28)15-8-9-17(33(6,30)31)18(14(15)5)13(4)12(2)3/h8-9,11H,7,10H2,1-6H3
InChIKeyLCIYDEHBQIDJRV-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.52
Rot. Bonds7

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

[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 54026213) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
PubChem CID54026213
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate
SMILESCCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(C(C)=C(C)C)c2C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C22H25F3N2O5S/c1-7-10-27-20(32-21(29)22(23,24)25)16(11-26-27)19(28)15-8-9-17(33(6,30)31)18(14(15)5)13(4)12(2)3/h8-9,11H,7,10H2,1-6H3
InChIKeyLCIYDEHBQIDJRV-UHFFFAOYSA-N
XLogP4.52
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Bipyrazone
CID 139322738
[1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate
CID 22118446
[1-Ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 53674733
Methyl 2-[4-[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl]oxyacetate
CID 53701977
[1-Butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
CID 53719383
[4-[3,5-Dimethyl-4-methylsulfonyl-2-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl] methyl carbonate
CID 53750140
[3-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53781695
[1-ethyl-4-[4-(2-fluoroethoxy)-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate
CID 53810862
[3,5-Dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-ethyl-5-methoxypyrazol-4-yl)methanone
CID 53815814
[1-Butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53831563
[1-Butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53839962
[4-[2-Methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] trifluoromethanesulfonate
CID 53862240

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate (CID 54026213) is [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 [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate is CCCn1ncc(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 [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is LCIYDEHBQIDJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-7-10-27-20(32-21(29)22(23,24)25)16(11-26-27)19(28)15-8-9-17(33(6,30)31)18(14(15)5)13(4)12(2)3/h8-9,11H,7,10H2,1-6H3.
What are the key properties of [4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] 2,2,2-trifluoroacetate?
[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 486.51 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 54026213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).