(E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid

C17H18N4O2 — CID 24811902

IUPAC(E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(N3CCNCC3)n2)c1
InChIInChI=1S/C17H18N4O2/c22-17(23)5-4-13-2-1-3-14(10-13)15-11-19-12-16(20-15)21-8-6-18-7-9-21/h1-5,10-12,18H,6-9H2,(H,22,23)/b5-4+
InChIKeyFODQNTDRJCXQQJ-SNAWJCMRSA-N
MW310.36 g/mol
LogP1.65
Rot. Bonds4

About (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid

(E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid (PubChem CID 24811902) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid
PubChem CID24811902
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cncc(N3CCNCC3)n2)c1
InChIInChI=1S/C17H18N4O2/c22-17(23)5-4-13-2-1-3-14(10-13)15-11-19-12-16(20-15)21-8-6-18-7-9-21/h1-5,10-12,18H,6-9H2,(H,22,23)/b5-4+
InChIKeyFODQNTDRJCXQQJ-SNAWJCMRSA-N
XLogP1.65
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Quipazine Maleate
CID 5702242
Esmirtazapine Maleate
CID 6451144
(2E)-3-(3-{6-[(4-aminocyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24737654
(2E)-3-(3-{6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811473
Pim-IN-2
CID 24811474
(2E)-3-(3-{6-[(4-aminobutyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811585
(2E)-3-[3-(6-{[3-(dimethylamino)propyl]amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811587
(2E)-3-(3-{6-[(2-aminoethyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811590
(2E)-3-(3-{6-[(3-aminopropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811592
(2E)-3-[3-(6-{[3-(dimethylamino)propyl](methyl)amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811687
(2E)-3-(3-{6-[(3-methoxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811691
(2E)-3-(3-{6-[(3-hydroxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811692

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid (CID 24811902) is (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cncc(N3CCNCC3)n2)c1.
What is the InChIKey of (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is FODQNTDRJCXQQJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-17(23)5-4-13-2-1-3-14(10-13)15-11-19-12-16(20-15)21-8-6-18-7-9-21/h1-5,10-12,18H,6-9H2,(H,22,23)/b5-4+.
What are the key properties of (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 310.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(6-piperazin-1-ylpyrazin-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).