1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C18H21N3O4 — CID 867012

IUPAC1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C18H21N3O4/c1-11-15(13(3)22)12(2)19-16(11)18(24)21-8-6-20(7-9-21)17(23)14-5-4-10-25-14/h4-5,10,19H,6-9H2,1-3H3
InChIKeyUEKKXBIJAYLKHH-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.03
Rot. Bonds3

About 1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 867012) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID867012
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C
InChIInChI=1S/C18H21N3O4/c1-11-15(13(3)22)12(2)19-16(11)18(24)21-8-6-20(7-9-21)17(23)14-5-4-10-25-14/h4-5,10,19H,6-9H2,1-3H3
InChIKeyUEKKXBIJAYLKHH-UHFFFAOYSA-N
XLogP2.03
TPSA86.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 867012) is 1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C.
What is the InChIKey of 1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is UEKKXBIJAYLKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-15(13(3)22)12(2)19-16(11)18(24)21-8-6-20(7-9-21)17(23)14-5-4-10-25-14/h4-5,10,19H,6-9H2,1-3H3.
What are the key properties of 1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 343.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 867012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).