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

C16H19BrN2O4S — CID 58765011

IUPAC4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(Br)cc1CS(=O)(=O)C(C)C
InChIInChI=1S/C16H19BrN2O4S/c1-9(2)24(22,23)8-11-7-12(17)5-6-13(11)15(20)14-10(3)18-19(4)16(14)21/h5-7,9,18H,8H2,1-4H3
InChIKeyBMCHIQMHBKARKD-UHFFFAOYSA-N
MW415.31 g/mol
LogP2.34
Rot. Bonds5

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

4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 58765011) has the molecular formula C16H19BrN2O4S and a molecular weight of 415.31 g/mol. Its IUPAC name is 4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID58765011
Molecular FormulaC16H19BrN2O4S
Molecular Weight415.31 g/mol
Exact Mass414.02
IUPAC Name4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(Br)cc1CS(=O)(=O)C(C)C
InChIInChI=1S/C16H19BrN2O4S/c1-9(2)24(22,23)8-11-7-12(17)5-6-13(11)15(20)14-10(3)18-19(4)16(14)21/h5-7,9,18H,8H2,1-4H3
InChIKeyBMCHIQMHBKARKD-UHFFFAOYSA-N
XLogP2.34
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 58765011) is 4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(Br)cc1CS(=O)(=O)C(C)C.
What is the InChIKey of 4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is BMCHIQMHBKARKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4S/c1-9(2)24(22,23)8-11-7-12(17)5-6-13(11)15(20)14-10(3)18-19(4)16(14)21/h5-7,9,18H,8H2,1-4H3.
What are the key properties of 4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[4-bromo-2-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 415.31 g/mol, XLogP of 2.34, 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-(propan-2-ylsulfonylmethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 58765011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).