tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

C24H29FN4O5 — CID 146251953

IUPACtert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H29FN4O5/c1-5-33-20(30)11-8-18-16-29(19-9-6-17(25)7-10-19)22(31)21(26-18)27-12-14-28(15-13-27)23(32)34-24(2,3)4/h6-11,16H,5,12-15H2,1-4H3/b11-8+
InChIKeyYQKFOLCNJCYFPW-DHZHZOJOSA-N
MW472.52 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 146251953) has the molecular formula C24H29FN4O5 and a molecular weight of 472.52 g/mol. Its IUPAC name is tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
PubChem CID146251953
Molecular FormulaC24H29FN4O5
Molecular Weight472.52 g/mol
Exact Mass472.21
IUPAC Nametert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H29FN4O5/c1-5-33-20(30)11-8-18-16-29(19-9-6-17(25)7-10-19)22(31)21(26-18)27-12-14-28(15-13-27)23(32)34-24(2,3)4/h6-11,16H,5,12-15H2,1-4H3/b11-8+
InChIKeyYQKFOLCNJCYFPW-DHZHZOJOSA-N
XLogP3.01
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(3-Ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242933
Ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982
4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243065
(E)-3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146243102
ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate
CID 146251796
ethyl (E)-3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]prop-2-enoate
CID 146251807
Tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 146251842
Tert-butyl 4-[4-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251843
Tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251848
Ethyl 3-[4-(4-fluorophenyl)-6-morpholin-4-yl-5-oxopyrazin-2-yl]propanoate
CID 146251931
tert-butyl 4-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-(4-fluorophenyl)-2-hydroxy-2H-pyrazin-3-yl]piperazine-1-carboxylate
CID 146251948
Ethyl 3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanoate
CID 146252068

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (CID 146251953) is tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is CCOC(=O)/C=C/c1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is YQKFOLCNJCYFPW-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H29FN4O5/c1-5-33-20(30)11-8-18-16-29(19-9-6-17(25)7-10-19)22(31)21(26-18)27-12-14-28(15-13-27)23(32)34-24(2,3)4/h6-11,16H,5,12-15H2,1-4H3/b11-8+.
What are the key properties of tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).