(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide

C16H17N3O2 — CID 122141489

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)NCCc1cn[nH]c1
InChIInChI=1S/C16H17N3O2/c20-16(17-7-5-13-10-18-19-11-13)4-2-12-1-3-15-14(9-12)6-8-21-15/h1-4,9-11H,5-8H2,(H,17,20)(H,18,19)/b4-2+
InChIKeyGEOOKRAIPZYXGV-DUXPYHPUSA-N
MW283.33 g/mol
LogP1.72
Rot. Bonds5

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide (PubChem CID 122141489) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
PubChem CID122141489
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)NCCc1cn[nH]c1
InChIInChI=1S/C16H17N3O2/c20-16(17-7-5-13-10-18-19-11-13)4-2-12-1-3-15-14(9-12)6-8-21-15/h1-4,9-11H,5-8H2,(H,17,20)(H,18,19)/b4-2+
InChIKeyGEOOKRAIPZYXGV-DUXPYHPUSA-N
XLogP1.72
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649595
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51298671
N-[2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]ethyl]benzamide
CID 38206239
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 104857759
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1H-imidazol-2-ylmethyl)prop-2-enamide
CID 77022025
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 17463565
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 24617872
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500712
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713325
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide (CID 122141489) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCO2)NCCc1cn[nH]c1.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide?
The InChIKey is GEOOKRAIPZYXGV-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H17N3O2/c20-16(17-7-5-13-10-18-19-11-13)4-2-12-1-3-15-14(9-12)6-8-21-15/h1-4,9-11H,5-8H2,(H,17,20)(H,18,19)/b4-2+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide has a molecular weight of 283.33 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 122141489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).