1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone

C12H16BrN3O2 — CID 43411268

IUPAC1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C12H16BrN3O2/c1-9(17)15-3-5-16(6-4-15)12(18)11-7-10(13)8-14(11)2/h7-8H,3-6H2,1-2H3
InChIKeyATZUPZDNHOTGCM-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.09
Rot. Bonds1

About 1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone

1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 43411268) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID43411268
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C12H16BrN3O2/c1-9(17)15-3-5-16(6-4-15)12(18)11-7-10(13)8-14(11)2/h7-8H,3-6H2,1-2H3
InChIKeyATZUPZDNHOTGCM-UHFFFAOYSA-N
XLogP1.09
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone (CID 43411268) is 1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(Br)cn2C)CC1.
What is the InChIKey of 1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is ATZUPZDNHOTGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-9(17)15-3-5-16(6-4-15)12(18)11-7-10(13)8-14(11)2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone?
1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 314.18 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 43411268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).