(E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid

C16H17N3O3 — CID 39147407

IUPAC(E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCN(c3ccccn3)CC2)o1
InChIInChI=1S/C16H17N3O3/c20-16(21)7-5-13-4-6-15(22-13)19-11-9-18(10-12-19)14-3-1-2-8-17-14/h1-8H,9-12H2,(H,20,21)/b7-5+
InChIKeyLSSQBCZRKALTBP-FNORWQNLSA-N
MW299.33 g/mol
LogP2.10
Rot. Bonds4

About (E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid

(E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid (PubChem CID 39147407) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid
PubChem CID39147407
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCN(c3ccccn3)CC2)o1
InChIInChI=1S/C16H17N3O3/c20-16(21)7-5-13-4-6-15(22-13)19-11-9-18(10-12-19)14-3-1-2-8-17-14/h1-8H,9-12H2,(H,20,21)/b7-5+
InChIKeyLSSQBCZRKALTBP-FNORWQNLSA-N
XLogP2.10
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
CID 68640623
4-pyridin-2-ylpiperazine-1-carbaldehyde;hydrochloride
CID 135186029
3-(furan-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 71961619
(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 69199029
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-quinolin-8-ylprop-2-en-1-one
CID 47019082
N-[(E)-2-(2-bromophenyl)ethenyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108905249
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
5-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]furan-2-carboxylic acid
CID 22683858
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
4-pyridin-2-ylpiperazine-1-sulfonic acid
CID 142758233

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid (CID 39147407) is (E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCN(c3ccccn3)CC2)o1.
What is the InChIKey of (E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid?
The InChIKey is LSSQBCZRKALTBP-FNORWQNLSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-16(21)7-5-13-4-6-15(22-13)19-11-9-18(10-12-19)14-3-1-2-8-17-14/h1-8H,9-12H2,(H,20,21)/b7-5+.
What are the key properties of (E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid?
(E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-pyridin-2-ylpiperazin-1-yl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 39147407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).