(4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone

C14H16BrN3O2 — CID 47126335

IUPAC(4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)c[nH]1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C14H16BrN3O2/c15-11-8-13(16-9-11)14(19)18-5-3-17(4-6-18)10-12-2-1-7-20-12/h1-2,7-9,16H,3-6,10H2
InChIKeyQCWUXZFXABARGY-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.33
Rot. Bonds3

About (4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone

(4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 47126335) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.20 g/mol. Its IUPAC name is (4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID47126335
Molecular FormulaC14H16BrN3O2
Molecular Weight338.20 g/mol
Exact Mass337.04
IUPAC Name(4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(Br)c[nH]1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C14H16BrN3O2/c15-11-8-13(16-9-11)14(19)18-5-3-17(4-6-18)10-12-2-1-7-20-12/h1-2,7-9,16H,3-6,10H2
InChIKeyQCWUXZFXABARGY-UHFFFAOYSA-N
XLogP2.33
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (CID 47126335) is (4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1cc(Br)c[nH]1)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of (4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is QCWUXZFXABARGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c15-11-8-13(16-9-11)14(19)18-5-3-17(4-6-18)10-12-2-1-7-20-12/h1-2,7-9,16H,3-6,10H2.
What are the key properties of (4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
(4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 338.20 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1H-pyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 47126335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).