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

C29H34N2O5S — CID 54052066

IUPAC2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone
SMILESCC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(CC(C)C)c2OCC(=O)c2ccccc2)c1C
InChIInChI=1S/C29H34N2O5S/c1-18(2)16-31-29(36-17-25(32)22-11-9-8-10-12-22)24(15-30-31)28(33)23-13-14-26(37(7,34)35)27(21(23)6)20(5)19(3)4/h8-15,18H,16-17H2,1-7H3
InChIKeyLTOYZZBTBVBASB-UHFFFAOYSA-N
MW522.67 g/mol
LogP5.56
Rot. Bonds10

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

2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 54052066) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone
PubChem CID54052066
Molecular FormulaC29H34N2O5S
Molecular Weight522.67 g/mol
Exact Mass522.22
IUPAC Name2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone
SMILESCC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(CC(C)C)c2OCC(=O)c2ccccc2)c1C
InChIInChI=1S/C29H34N2O5S/c1-18(2)16-31-29(36-17-25(32)22-11-9-8-10-12-22)24(15-30-31)28(33)23-13-14-26(37(7,34)35)27(21(23)6)20(5)19(3)4/h8-15,18H,16-17H2,1-7H3
InChIKeyLTOYZZBTBVBASB-UHFFFAOYSA-N
XLogP5.56
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone (CID 54052066) is 2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone is CC(C)=C(C)c1c(S(C)(=O)=O)ccc(C(=O)c2cnn(CC(C)C)c2OCC(=O)c2ccccc2)c1C.
What is the InChIKey of 2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is LTOYZZBTBVBASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-18(2)16-31-29(36-17-25(32)22-11-9-8-10-12-22)24(15-30-31)28(33)23-13-14-26(37(7,34)35)27(21(23)6)20(5)19(3)4/h8-15,18H,16-17H2,1-7H3.
What are the key properties of 2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone?
2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 522.67 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 54052066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).