(E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid

C19H21FN4O3 — CID 146242965

IUPAC(E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
SMILESCN1CCN(c2nc(/C=C/C(=O)O)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C19H21FN4O3/c1-22-8-10-23(11-9-22)18-19(27)24(12-14-2-4-15(20)5-3-14)13-16(21-18)6-7-17(25)26/h2-7,13H,8-12H2,1H3,(H,25,26)/b7-6+
InChIKeyHDEFXAHWTDCSCI-VOTSOKGWSA-N
MW372.40 g/mol
LogP1.28
Rot. Bonds5

About (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid

(E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid (PubChem CID 146242965) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
PubChem CID146242965
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name(E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
SMILESCN1CCN(c2nc(/C=C/C(=O)O)cn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C19H21FN4O3/c1-22-8-10-23(11-9-22)18-19(27)24(12-14-2-4-15(20)5-3-14)13-16(21-18)6-7-17(25)26/h2-7,13H,8-12H2,1H3,(H,25,26)/b7-6+
InChIKeyHDEFXAHWTDCSCI-VOTSOKGWSA-N
XLogP1.28
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
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 (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid (CID 146242965) is (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid is CN1CCN(c2nc(/C=C/C(=O)O)cn(Cc3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The InChIKey is HDEFXAHWTDCSCI-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-22-8-10-23(11-9-22)18-19(27)24(12-14-2-4-15(20)5-3-14)13-16(21-18)6-7-17(25)26/h2-7,13H,8-12H2,1H3,(H,25,26)/b7-6+.
What are the key properties of (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
(E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid has a molecular weight of 372.40 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 146242965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).