ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate

C16H20N6O3 — CID 122705515

IUPACethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)CC1
InChIInChI=1S/C16H20N6O3/c1-2-25-16(24)22-7-5-21(6-8-22)13-10-19-15-14(20-13)11(9-18-15)3-4-12(17)23/h3-4,9-10H,2,5-8H2,1H3,(H2,17,23)(H,18,19)/b4-3+
InChIKeyBZJKCXSOWNZLDB-ONEGZZNKSA-N
MW344.38 g/mol
LogP0.73
Rot. Bonds4

About ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate

ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 122705515) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID122705515
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Nameethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)CC1
InChIInChI=1S/C16H20N6O3/c1-2-25-16(24)22-7-5-21(6-8-22)13-10-19-15-14(20-13)11(9-18-15)3-4-12(17)23/h3-4,9-10H,2,5-8H2,1H3,(H2,17,23)(H,18,19)/b4-3+
InChIKeyBZJKCXSOWNZLDB-ONEGZZNKSA-N
XLogP0.73
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate (CID 122705515) is ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cnc3[nH]cc(/C=C/C(N)=O)c3n2)CC1.
What is the InChIKey of ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is BZJKCXSOWNZLDB-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-2-25-16(24)22-7-5-21(6-8-22)13-10-19-15-14(20-13)11(9-18-15)3-4-12(17)23/h3-4,9-10H,2,5-8H2,1H3,(H2,17,23)(H,18,19)/b4-3+.
What are the key properties of ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate?
ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[(E)-3-amino-3-oxoprop-1-enyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122705515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).