ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

C20H27N5O3 — CID 43065815

IUPACethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(c3cnccn3)CC2)c1C
InChIInChI=1S/C20H27N5O3/c1-5-28-20(27)17-13(2)18(23-14(17)3)19(26)15(4)24-8-10-25(11-9-24)16-12-21-6-7-22-16/h6-7,12,15,23H,5,8-11H2,1-4H3
InChIKeyRLRYMZIXFOUGPX-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.99
Rot. Bonds6

About ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 43065815) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID43065815
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nameethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(c3cnccn3)CC2)c1C
InChIInChI=1S/C20H27N5O3/c1-5-28-20(27)17-13(2)18(23-14(17)3)19(26)15(4)24-8-10-25(11-9-24)16-12-21-6-7-22-16/h6-7,12,15,23H,5,8-11H2,1-4H3
InChIKeyRLRYMZIXFOUGPX-UHFFFAOYSA-N
XLogP1.99
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2,4-dimethyl-5-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 18136609
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25437052
2-(4-pyrazin-2-ylpiperazin-1-yl)propanoic acid
CID 62311866
ethyl 5-[2-[4-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 43065734
ethyl 6-[4-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]pyridine-3-carboxylate
CID 38784073
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51168406
ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxo-4-thiophen-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 99784819
[1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 17436742
methyl 5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42912006
methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 55470930

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate (CID 43065815) is ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCN(c3cnccn3)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is RLRYMZIXFOUGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-5-28-20(27)17-13(2)18(23-14(17)3)19(26)15(4)24-8-10-25(11-9-24)16-12-21-6-7-22-16/h6-7,12,15,23H,5,8-11H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-(4-pyrazin-2-ylpiperazin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 43065815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).