1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide

C16H20BrN3O3S — CID 27638183

IUPAC1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1c(C)nn(C(=O)c2cccc(Br)c2)c1C
InChIInChI=1S/C16H20BrN3O3S/c1-5-19(6-2)24(22,23)15-11(3)18-20(12(15)4)16(21)13-8-7-9-14(17)10-13/h7-10H,5-6H2,1-4H3
InChIKeyQJHPEYIYILXQQC-UHFFFAOYSA-N
MW414.33 g/mol
LogP2.98
Rot. Bonds5

About 1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide

1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 27638183) has the molecular formula C16H20BrN3O3S and a molecular weight of 414.33 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID27638183
Molecular FormulaC16H20BrN3O3S
Molecular Weight414.33 g/mol
Exact Mass413.04
IUPAC Name1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1c(C)nn(C(=O)c2cccc(Br)c2)c1C
InChIInChI=1S/C16H20BrN3O3S/c1-5-19(6-2)24(22,23)15-11(3)18-20(12(15)4)16(21)13-8-7-9-14(17)10-13/h7-10H,5-6H2,1-4H3
InChIKeyQJHPEYIYILXQQC-UHFFFAOYSA-N
XLogP2.98
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 27638214
N,N-diethyl-3,5-dimethyl-1-(3-piperidin-1-ylsulfonylbenzoyl)pyrazole-4-sulfonamide
CID 22579037
[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone
CID 27453011
N,N-diethyl-3,5-dimethyl-1-(4-propan-2-yloxybenzoyl)pyrazole-4-sulfonamide
CID 27638160
1-[2-(2,4-dimethylphenoxy)acetyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 16896663
N,N-diethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 19682136
(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone
CID 27452918
3-[(3-bromophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009872
3-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 54791626
(4-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
CID 2257691
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
N-benzyl-N-ethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 110705697

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide (CID 27638183) is 1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide is CCN(CC)S(=O)(=O)c1c(C)nn(C(=O)c2cccc(Br)c2)c1C.
What is the InChIKey of 1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is QJHPEYIYILXQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3S/c1-5-19(6-2)24(22,23)15-11(3)18-20(12(15)4)16(21)13-8-7-9-14(17)10-13/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide?
1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 414.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzoyl)-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 27638183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).