(E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone

C21H24F2N4O6 — CID 126649656

IUPAC(E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(COCc2ccn(-c3ccc(F)c(F)c3)n2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20F2N4O2.C4H4O4/c1-13(24)22-8-6-21(7-9-22)12-25-11-14-4-5-23(20-14)15-2-3-16(18)17(19)10-15;5-3(6)1-2-4(7)8/h2-5,10H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBNWAGWNDTGRUHT-WLHGVMLRSA-N
MW466.44 g/mol
LogP1.50
Rot. Bonds7

About (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone

(E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone (PubChem CID 126649656) has the molecular formula C21H24F2N4O6 and a molecular weight of 466.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone
PubChem CID126649656
Molecular FormulaC21H24F2N4O6
Molecular Weight466.44 g/mol
Exact Mass466.17
IUPAC Name(E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(COCc2ccn(-c3ccc(F)c(F)c3)n2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20F2N4O2.C4H4O4/c1-13(24)22-8-6-21(7-9-22)12-25-11-14-4-5-23(20-14)15-2-3-16(18)17(19)10-15;5-3(6)1-2-4(7)8/h2-5,10H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBNWAGWNDTGRUHT-WLHGVMLRSA-N
XLogP1.50
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone?
The IUPAC name of (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone (CID 126649656) is (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone?
The canonical SMILES for (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(COCc2ccn(-c3ccc(F)c(F)c3)n2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone?
The InChIKey is BNWAGWNDTGRUHT-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H20F2N4O2.C4H4O4/c1-13(24)22-8-6-21(7-9-22)12-25-11-14-4-5-23(20-14)15-2-3-16(18)17(19)10-15;5-3(6)1-2-4(7)8/h2-5,10H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone?
(E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone has a molecular weight of 466.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 126649656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).