2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone

C25H25F3N2O5S — CID 58764995

IUPAC2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone
SMILESCCCS(=O)(=O)Cc1cc(C(F)(F)F)ccc1C(=O)c1c(C)nn(C)c1OCC(=O)c1ccccc1
InChIInChI=1S/C25H25F3N2O5S/c1-4-12-36(33,34)15-18-13-19(25(26,27)28)10-11-20(18)23(32)22-16(2)29-30(3)24(22)35-14-21(31)17-8-6-5-7-9-17/h5-11,13H,4,12,14-15H2,1-3H3
InChIKeyNWYCGJYJEZLKDE-UHFFFAOYSA-N
MW522.55 g/mol
LogP4.56
Rot. Bonds10

About 2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone

2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 58764995) has the molecular formula C25H25F3N2O5S and a molecular weight of 522.55 g/mol. Its IUPAC name is 2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone
PubChem CID58764995
Molecular FormulaC25H25F3N2O5S
Molecular Weight522.55 g/mol
Exact Mass522.14
IUPAC Name2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone
SMILESCCCS(=O)(=O)Cc1cc(C(F)(F)F)ccc1C(=O)c1c(C)nn(C)c1OCC(=O)c1ccccc1
InChIInChI=1S/C25H25F3N2O5S/c1-4-12-36(33,34)15-18-13-19(25(26,27)28)10-11-20(18)23(32)22-16(2)29-30(3)24(22)35-14-21(31)17-8-6-5-7-9-17/h5-11,13H,4,12,14-15H2,1-3H3
InChIKeyNWYCGJYJEZLKDE-UHFFFAOYSA-N
XLogP4.56
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[(4-Bromophenyl)methoxy]-1-ethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
CID 12090277
1-(4-Fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylphenyl)pyrazol-3-yl]oxyethanone
CID 18409501
1-(4-Fluorophenyl)-2-[4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)pyrazol-5-yl]oxyethanone
CID 18409504
1-(4-Fluorophenyl)-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-propan-2-ylpyrazol-3-yl]oxyethanone
CID 18409505
[5-(2-Chloroprop-2-enoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 19599103
(3-Cyclopropyl-1-methyl-5-phenylmethoxypyrazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 19599107
N-[2-[3-[1-ethyl-4-formyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 52913258
[1-Ethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 53674733
[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-Butyl-3-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] 2,2,2-trifluoroacetate
CID 53839962
[3,5-Dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(1-ethyl-5-phenylmethoxypyrazol-4-yl)methanone
CID 53896860
(2-Chloro-3,5-dimethyl-4-methylsulfonylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
CID 53921743

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone (CID 58764995) is 2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone is CCCS(=O)(=O)Cc1cc(C(F)(F)F)ccc1C(=O)c1c(C)nn(C)c1OCC(=O)c1ccccc1.
What is the InChIKey of 2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is NWYCGJYJEZLKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5S/c1-4-12-36(33,34)15-18-13-19(25(26,27)28)10-11-20(18)23(32)22-16(2)29-30(3)24(22)35-14-21(31)17-8-6-5-7-9-17/h5-11,13H,4,12,14-15H2,1-3H3.
What are the key properties of 2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone?
2-[1,3-dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 522.55 g/mol, XLogP of 4.56, 10 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-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 58764995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).