4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C15H17BrN2O4S — CID 58765003

IUPAC4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCCS(=O)(=O)Cc1cc(Br)ccc1C(=O)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C15H17BrN2O4S/c1-4-23(21,22)8-10-7-11(16)5-6-12(10)14(19)13-9(2)17-18(3)15(13)20/h5-7,17H,4,8H2,1-3H3
InChIKeyGGINUJCAYBBJMC-UHFFFAOYSA-N
MW401.28 g/mol
LogP1.95
Rot. Bonds5

About 4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 58765003) has the molecular formula C15H17BrN2O4S and a molecular weight of 401.28 g/mol. Its IUPAC name is 4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID58765003
Molecular FormulaC15H17BrN2O4S
Molecular Weight401.28 g/mol
Exact Mass400.01
IUPAC Name4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCCS(=O)(=O)Cc1cc(Br)ccc1C(=O)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C15H17BrN2O4S/c1-4-23(21,22)8-10-7-11(16)5-6-12(10)14(19)13-9(2)17-18(3)15(13)20/h5-7,17H,4,8H2,1-3H3
InChIKeyGGINUJCAYBBJMC-UHFFFAOYSA-N
XLogP1.95
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 58765003) is 4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is CCS(=O)(=O)Cc1cc(Br)ccc1C(=O)c1c(C)[nH]n(C)c1=O.
What is the InChIKey of 4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is GGINUJCAYBBJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O4S/c1-4-23(21,22)8-10-7-11(16)5-6-12(10)14(19)13-9(2)17-18(3)15(13)20/h5-7,17H,4,8H2,1-3H3.
What are the key properties of 4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 401.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(ethylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 58765003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).