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

C16H19BrN2O4S — CID 58765016

IUPAC4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCCCS(=O)(=O)Cc1cc(Br)ccc1C(=O)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C16H19BrN2O4S/c1-4-7-24(22,23)9-11-8-12(17)5-6-13(11)15(20)14-10(2)18-19(3)16(14)21/h5-6,8,18H,4,7,9H2,1-3H3
InChIKeyKFFJEIGRUIHZHC-UHFFFAOYSA-N
MW415.31 g/mol
LogP2.34
Rot. Bonds6

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

4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 58765016) has the molecular formula C16H19BrN2O4S and a molecular weight of 415.31 g/mol. Its IUPAC name is 4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID58765016
Molecular FormulaC16H19BrN2O4S
Molecular Weight415.31 g/mol
Exact Mass414.02
IUPAC Name4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCCCS(=O)(=O)Cc1cc(Br)ccc1C(=O)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C16H19BrN2O4S/c1-4-7-24(22,23)9-11-8-12(17)5-6-13(11)15(20)14-10(2)18-19(3)16(14)21/h5-6,8,18H,4,7,9H2,1-3H3
InChIKeyKFFJEIGRUIHZHC-UHFFFAOYSA-N
XLogP2.34
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 52.34
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-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 58765016) is 4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is CCCS(=O)(=O)Cc1cc(Br)ccc1C(=O)c1c(C)[nH]n(C)c1=O.
What is the InChIKey of 4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is KFFJEIGRUIHZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4S/c1-4-7-24(22,23)9-11-8-12(17)5-6-13(11)15(20)14-10(2)18-19(3)16(14)21/h5-6,8,18H,4,7,9H2,1-3H3.
What are the key properties of 4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 415.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(propylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 58765016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).