2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone

C26H28N2O5S — CID 54363909

IUPAC2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone
SMILESCC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(C)c2OCC(=O)c2ccccc2)c1C
InChIInChI=1S/C26H28N2O5S/c1-16(2)17(3)24-18(4)20(12-13-23(24)34(6,31)32)25(30)21-14-27-28(5)26(21)33-15-22(29)19-10-8-7-9-11-19/h7-14H,15H2,1-6H3
InChIKeyUOKQAETWBFCRPW-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.44
Rot. Bonds8

About 2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone

2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 54363909) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone
PubChem CID54363909
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone
SMILESCC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(C)c2OCC(=O)c2ccccc2)c1C
InChIInChI=1S/C26H28N2O5S/c1-16(2)17(3)24-18(4)20(12-13-23(24)34(6,31)32)25(30)21-14-27-28(5)26(21)33-15-22(29)19-10-8-7-9-11-19/h7-14H,15H2,1-6H3
InChIKeyUOKQAETWBFCRPW-UHFFFAOYSA-N
XLogP4.44
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone
CID 54052066
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate
CID 54287774
(5-butoxy-1-ethylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54488779
[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54352881
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
CID 54070656
2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone
CID 54051143
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate
CID 54270701
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate
CID 54185626
[1-ethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 54041720
(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54266123
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate
CID 54223346

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone (CID 54363909) is 2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone is CC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(C)c2OCC(=O)c2ccccc2)c1C.
What is the InChIKey of 2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is UOKQAETWBFCRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-16(2)17(3)24-18(4)20(12-13-23(24)34(6,31)32)25(30)21-14-27-28(5)26(21)33-15-22(29)19-10-8-7-9-11-19/h7-14H,15H2,1-6H3.
What are the key properties of 2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 480.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 54363909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).