1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C17H19BrN6O2 — CID 78905244

IUPAC1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)CC1
InChIInChI=1S/C17H19BrN6O2/c18-14-3-1-2-13(10-14)17(4-5-17)16(26)23-8-6-22(7-9-23)15(25)11-24-12-19-20-21-24/h1-3,10,12H,4-9,11H2
InChIKeyVYWYYHWHZNHQOC-UHFFFAOYSA-N
MW419.28 g/mol
LogP0.84
Rot. Bonds4

About 1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 78905244) has the molecular formula C17H19BrN6O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID78905244
Molecular FormulaC17H19BrN6O2
Molecular Weight419.28 g/mol
Exact Mass418.08
IUPAC Name1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)CC1
InChIInChI=1S/C17H19BrN6O2/c18-14-3-1-2-13(10-14)17(4-5-17)16(26)23-8-6-22(7-9-23)15(25)11-24-12-19-20-21-24/h1-3,10,12H,4-9,11H2
InChIKeyVYWYYHWHZNHQOC-UHFFFAOYSA-N
XLogP0.84
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 78905244) is 1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)CC1.
What is the InChIKey of 1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is VYWYYHWHZNHQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN6O2/c18-14-3-1-2-13(10-14)17(4-5-17)16(26)23-8-6-22(7-9-23)15(25)11-24-12-19-20-21-24/h1-3,10,12H,4-9,11H2.
What are the key properties of 1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 419.28 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 78905244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).