2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

C14H17BrN4O3S2 — CID 19536526

IUPAC2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)n1cc(Br)cn1
InChIInChI=1S/C14H17BrN4O3S2/c1-11(19-10-12(15)9-16-19)14(20)17-4-6-18(7-5-17)24(21,22)13-3-2-8-23-13/h2-3,8-11H,4-7H2,1H3
InChIKeyZIXVUFGNUUGIPA-UHFFFAOYSA-N
MW433.35 g/mol
LogP1.80
Rot. Bonds4

About 2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 19536526) has the molecular formula C14H17BrN4O3S2 and a molecular weight of 433.35 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID19536526
Molecular FormulaC14H17BrN4O3S2
Molecular Weight433.35 g/mol
Exact Mass431.99
IUPAC Name2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)n1cc(Br)cn1
InChIInChI=1S/C14H17BrN4O3S2/c1-11(19-10-12(15)9-16-19)14(20)17-4-6-18(7-5-17)24(21,22)13-3-2-8-23-13/h2-3,8-11H,4-7H2,1H3
InChIKeyZIXVUFGNUUGIPA-UHFFFAOYSA-N
XLogP1.80
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one
CID 130734809
2-(3-methylpyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19536478
1-[1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxylic acid
CID 19506326
(2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 35523203
(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 7832332
(2S)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 98301626
(3-bromophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068388
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 8686697
2-(4-bromophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 26868722
1-[1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470992
1-(1-methylpyrazol-4-yl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022440
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 19536526) is 2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is CC(C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is ZIXVUFGNUUGIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O3S2/c1-11(19-10-12(15)9-16-19)14(20)17-4-6-18(7-5-17)24(21,22)13-3-2-8-23-13/h2-3,8-11H,4-7H2,1H3.
What are the key properties of 2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 433.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 19536526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).