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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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).