1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C15H17BrN6O2 — CID 78905435

IUPAC1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCc1cc(Br)ccc1C(=O)N1CCN(C(=O)Cn2cnnn2)CC1
InChIInChI=1S/C15H17BrN6O2/c1-11-8-12(16)2-3-13(11)15(24)21-6-4-20(5-7-21)14(23)9-22-10-17-18-19-22/h2-3,8,10H,4-7,9H2,1H3
InChIKeySSUXNYFULKSFNV-UHFFFAOYSA-N
MW393.25 g/mol
LogP0.73
Rot. Bonds3

About 1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 78905435) has the molecular formula C15H17BrN6O2 and a molecular weight of 393.25 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID78905435
Molecular FormulaC15H17BrN6O2
Molecular Weight393.25 g/mol
Exact Mass392.06
IUPAC Name1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCc1cc(Br)ccc1C(=O)N1CCN(C(=O)Cn2cnnn2)CC1
InChIInChI=1S/C15H17BrN6O2/c1-11-8-12(16)2-3-13(11)15(24)21-6-4-20(5-7-21)14(23)9-22-10-17-18-19-22/h2-3,8,10H,4-7,9H2,1H3
InChIKeySSUXNYFULKSFNV-UHFFFAOYSA-N
XLogP0.73
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 131960673
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 132968742
1-[4-(2-iodo-3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905393
1-[4-(5-bromo-1H-indole-2-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905252
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78904992
1-[4-[1-(4-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905359
1-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905101
1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905244
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
(4-bromo-2-methylphenyl)-[4-(3,5,6-trimethyl-2-pyridinyl)piperazin-1-yl]methanone
CID 58484748
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56826294

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 78905435) is 1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is Cc1cc(Br)ccc1C(=O)N1CCN(C(=O)Cn2cnnn2)CC1.
What is the InChIKey of 1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is SSUXNYFULKSFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6O2/c1-11-8-12(16)2-3-13(11)15(24)21-6-4-20(5-7-21)14(23)9-22-10-17-18-19-22/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 393.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 78905435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).