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

C18H22N4O2 — CID 867005

IUPAC1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccccn3)CC2)c1C
InChIInChI=1S/C18H22N4O2/c1-12-16(14(3)23)13(2)20-17(12)18(24)22-10-8-21(9-11-22)15-6-4-5-7-19-15/h4-7,20H,8-11H2,1-3H3
InChIKeyMIROTWQSAUZMSM-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.19
Rot. Bonds3

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

1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 867005) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID867005
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccccn3)CC2)c1C
InChIInChI=1S/C18H22N4O2/c1-12-16(14(3)23)13(2)20-17(12)18(24)22-10-8-21(9-11-22)15-6-4-5-7-19-15/h4-7,20H,8-11H2,1-3H3
InChIKeyMIROTWQSAUZMSM-UHFFFAOYSA-N
XLogP2.19
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 867005) is 1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccccn3)CC2)c1C.
What is the InChIKey of 1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is MIROTWQSAUZMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12-16(14(3)23)13(2)20-17(12)18(24)22-10-8-21(9-11-22)15-6-4-5-7-19-15/h4-7,20H,8-11H2,1-3H3.
What are the key properties of 1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 867005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).