3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one

C16H19BrN6O2 — CID 78905433

IUPAC3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CCN(C(=O)Cn2cnnn2)CC1
InChIInChI=1S/C16H19BrN6O2/c17-14-4-2-1-3-13(14)5-6-15(24)21-7-9-22(10-8-21)16(25)11-23-12-18-19-20-23/h1-4,12H,5-11H2
InChIKeyVUJLBWJUKAOGLT-UHFFFAOYSA-N
MW407.27 g/mol
LogP0.74
Rot. Bonds5

About 3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one

3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 78905433) has the molecular formula C16H19BrN6O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
PubChem CID78905433
Molecular FormulaC16H19BrN6O2
Molecular Weight407.27 g/mol
Exact Mass406.08
IUPAC Name3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1Br)N1CCN(C(=O)Cn2cnnn2)CC1
InChIInChI=1S/C16H19BrN6O2/c17-14-4-2-1-3-13(14)5-6-15(24)21-7-9-22(10-8-21)16(25)11-23-12-18-19-20-23/h1-4,12H,5-11H2
InChIKeyVUJLBWJUKAOGLT-UHFFFAOYSA-N
XLogP0.74
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
CID 78905113
3-(4-ethylphenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
CID 78904858
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]pentan-1-one
CID 78875804
3-(2-bromophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 71940123
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
1-[4-[1-(4-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905359
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 78905080
1-[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905244
1-[4-(4-bromo-2-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905435
1-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78898270
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78904992
3-(2-bromophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647509

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one (CID 78905433) is 3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one is O=C(CCc1ccccc1Br)N1CCN(C(=O)Cn2cnnn2)CC1.
What is the InChIKey of 3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is VUJLBWJUKAOGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6O2/c17-14-4-2-1-3-13(14)5-6-15(24)21-7-9-22(10-8-21)16(25)11-23-12-18-19-20-23/h1-4,12H,5-11H2.
What are the key properties of 3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one?
3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 407.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 78905433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).