(E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

C19H23BrN4O3S — CID 26559227

IUPAC(E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C19H23BrN4O3S/c1-14-18(15(2)22(3)21-14)7-8-19(25)23-9-11-24(12-10-23)28(26,27)17-6-4-5-16(20)13-17/h4-8,13H,9-12H2,1-3H3/b8-7+
InChIKeyJKJSBGSYXAGXPJ-BQYQJAHWSA-N
MW467.39 g/mol
LogP2.35
Rot. Bonds4

About (E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 26559227) has the molecular formula C19H23BrN4O3S and a molecular weight of 467.39 g/mol. Its IUPAC name is (E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID26559227
Molecular FormulaC19H23BrN4O3S
Molecular Weight467.39 g/mol
Exact Mass466.07
IUPAC Name(E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C19H23BrN4O3S/c1-14-18(15(2)22(3)21-14)7-8-19(25)23-9-11-24(12-10-23)28(26,27)17-6-4-5-16(20)13-17/h4-8,13H,9-12H2,1-3H3/b8-7+
InChIKeyJKJSBGSYXAGXPJ-BQYQJAHWSA-N
XLogP2.35
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 26831963
[4-(benzenesulfonyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 38071484
3-(3,4-dimethoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 71843475
(E)-3-(2-chlorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054998
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 26559266
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290
5-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperazin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 175455247
(E)-3-(furan-2-yl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054997
(E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 33263503

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one (CID 26559227) is (E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)c(C)c1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of (E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is JKJSBGSYXAGXPJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H23BrN4O3S/c1-14-18(15(2)22(3)21-14)7-8-19(25)23-9-11-24(12-10-23)28(26,27)17-6-4-5-16(20)13-17/h4-8,13H,9-12H2,1-3H3/b8-7+.
What are the key properties of (E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 467.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 26559227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).