methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate

C16H15N3O3 — CID 146347189

IUPACmethyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/C(=O)c2cnccn2)n1C
InChIInChI=1S/C16H15N3O3/c1-19-12(3-4-13(19)6-8-16(21)22-2)5-7-15(20)14-11-17-9-10-18-14/h3-11H,1-2H3/b7-5+,8-6+
InChIKeyHNIMICQJONPZPB-KQQUZDAGSA-N
MW297.31 g/mol
LogP1.90
Rot. Bonds5

About methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate

methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate (PubChem CID 146347189) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate
PubChem CID146347189
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Namemethyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/C(=O)c2cnccn2)n1C
InChIInChI=1S/C16H15N3O3/c1-19-12(3-4-13(19)6-8-16(21)22-2)5-7-15(20)14-11-17-9-10-18-14/h3-11H,1-2H3/b7-5+,8-6+
InChIKeyHNIMICQJONPZPB-KQQUZDAGSA-N
XLogP1.90
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate (CID 146347189) is methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C=C/C(=O)c2cnccn2)n1C.
What is the InChIKey of methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate?
The InChIKey is HNIMICQJONPZPB-KQQUZDAGSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-19-12(3-4-13(19)6-8-16(21)22-2)5-7-15(20)14-11-17-9-10-18-14/h3-11H,1-2H3/b7-5+,8-6+.
What are the key properties of methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate?
methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate has a molecular weight of 297.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 146347189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).