[4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone

C13H19BrN4O — CID 66202146

IUPAC[4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CCN(C2CNC2)CC1
InChIInChI=1S/C13H19BrN4O/c1-16-9-10(14)6-12(16)13(19)18-4-2-17(3-5-18)11-7-15-8-11/h6,9,11,15H,2-5,7-8H2,1H3
InChIKeyUXTUHLRQLBYBRJ-UHFFFAOYSA-N
MW327.23 g/mol
LogP0.52
Rot. Bonds2

About [4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone

[4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone (PubChem CID 66202146) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
PubChem CID66202146
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name[4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CCN(C2CNC2)CC1
InChIInChI=1S/C13H19BrN4O/c1-16-9-10(14)6-12(16)13(19)18-4-2-17(3-5-18)11-7-15-8-11/h6,9,11,15H,2-5,7-8H2,1H3
InChIKeyUXTUHLRQLBYBRJ-UHFFFAOYSA-N
XLogP0.52
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone?
The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone (CID 66202146) is [4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone is Cn1cc(Br)cc1C(=O)N1CCN(C2CNC2)CC1.
What is the InChIKey of [4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone?
The InChIKey is UXTUHLRQLBYBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-16-9-10(14)6-12(16)13(19)18-4-2-17(3-5-18)11-7-15-8-11/h6,9,11,15H,2-5,7-8H2,1H3.
What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone?
[4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone has a molecular weight of 327.23 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 66202146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).