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

C18H23N4O2+ — CID 7452668

IUPAC1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cccc[nH+]3)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/p+1
InChIKeyMIROTWQSAUZMSM-UHFFFAOYSA-O
MW327.41 g/mol
LogP1.61
Rot. Bonds3

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

1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 7452668) has the molecular formula C18H23N4O2+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID7452668
Molecular FormulaC18H23N4O2+
Molecular Weight327.41 g/mol
Exact Mass327.18
IUPAC Name1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cccc[nH+]3)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/p+1
InChIKeyMIROTWQSAUZMSM-UHFFFAOYSA-O
XLogP1.61
TPSA70.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
1-[5-(4-benzoylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 4800505
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
CID 8619905
1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17414454
1-[2,4-dimethyl-5-[4-(5-methylthiophene-2-carbonyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 47067621
1-[2,4-dimethyl-5-(4-phenoxypiperidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 47071181
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 55558489
1-[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17396714
1-[2,4-dimethyl-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17396869
1-[5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 42906984
(5-methyl-1,2-oxazol-3-yl)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
CID 7162064
1-[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17415647

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 7452668) is 1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3cccc[nH+]3)CC2)c1C.
What is the InChIKey of 1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is MIROTWQSAUZMSM-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 327.41 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 7452668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).