1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C17H21BrN4O3S — CID 78904620

IUPAC1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C17H21BrN4O3S/c1-20-13-14(12-19-20)2-7-17(23)21-8-10-22(11-9-21)26(24,25)16-5-3-15(18)4-6-16/h3-6,12-13H,2,7-11H2,1H3
InChIKeyHYTJHQGQJICRHK-UHFFFAOYSA-N
MW441.35 g/mol
LogP1.65
Rot. Bonds5

About 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 78904620) has the molecular formula C17H21BrN4O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID78904620
Molecular FormulaC17H21BrN4O3S
Molecular Weight441.35 g/mol
Exact Mass440.05
IUPAC Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C17H21BrN4O3S/c1-20-13-14(12-19-20)2-7-17(23)21-8-10-22(11-9-21)26(24,25)16-5-3-15(18)4-6-16/h3-6,12-13H,2,7-11H2,1H3
InChIKeyHYTJHQGQJICRHK-UHFFFAOYSA-N
XLogP1.65
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119265503
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 78872388
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
CID 9496252
1-[4-(2-methylpropyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 60528022
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 47062111
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570041
2-[1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-4-yl]acetic acid
CID 119178287
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 27510115

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 78904620) is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is Cn1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cn1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is HYTJHQGQJICRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3S/c1-20-13-14(12-19-20)2-7-17(23)21-8-10-22(11-9-21)26(24,25)16-5-3-15(18)4-6-16/h3-6,12-13H,2,7-11H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 441.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 78904620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).