2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone

C24H26N2O5S — CID 54056645

IUPAC2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OCC(=O)c2ccccc2)c(C)c(C)c1S(C)(=O)=O
InChIInChI=1S/C24H26N2O5S/c1-14-12-19(15(2)16(3)23(14)32(6,29)30)22(28)21-17(4)25-26(5)24(21)31-13-20(27)18-10-8-7-9-11-18/h7-12H,13H2,1-6H3
InChIKeyLWSNHEJQJUYZKG-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.55
Rot. Bonds7

About 2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone

2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 54056645) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone
PubChem CID54056645
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OCC(=O)c2ccccc2)c(C)c(C)c1S(C)(=O)=O
InChIInChI=1S/C24H26N2O5S/c1-14-12-19(15(2)16(3)23(14)32(6,29)30)22(28)21-17(4)25-26(5)24(21)31-13-20(27)18-10-8-7-9-11-18/h7-12H,13H2,1-6H3
InChIKeyLWSNHEJQJUYZKG-UHFFFAOYSA-N
XLogP3.55
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone (CID 54056645) is 2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone is Cc1cc(C(=O)c2c(C)nn(C)c2OCC(=O)c2ccccc2)c(C)c(C)c1S(C)(=O)=O.
What is the InChIKey of 2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is LWSNHEJQJUYZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-14-12-19(15(2)16(3)23(14)32(6,29)30)22(28)21-17(4)25-26(5)24(21)31-13-20(27)18-10-8-7-9-11-18/h7-12H,13H2,1-6H3.
What are the key properties of 2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone?
2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 454.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 54056645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).