(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide

C21H19N3O2 — CID 24617872

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H19N3O2/c25-21(9-7-16-6-8-20-18(12-16)10-11-26-20)22-13-17-14-23-24(15-17)19-4-2-1-3-5-19/h1-9,12,14-15H,10-11,13H2,(H,22,25)/b9-7+
InChIKeyQYFWVCNSZIVUDR-VQHVLOKHSA-N
MW345.40 g/mol
LogP3.14
Rot. Bonds5

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 24617872) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID24617872
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)CCO2)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H19N3O2/c25-21(9-7-16-6-8-20-18(12-16)10-11-26-20)22-13-17-14-23-24(15-17)19-4-2-1-3-5-19/h1-9,12,14-15H,10-11,13H2,(H,22,25)/b9-7+
InChIKeyQYFWVCNSZIVUDR-VQHVLOKHSA-N
XLogP3.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318
N-[2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]ethyl]benzamide
CID 38206239
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 35211768
N-cyclopropyl-4-[(E)-3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]prop-1-enyl]benzamide
CID 92851724
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 42033430
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(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-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 55798240
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 55708804
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-[(2-ethoxyphenyl)methyl]prop-2-enamide
CID 60566015

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide (CID 24617872) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCO2)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is QYFWVCNSZIVUDR-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H19N3O2/c25-21(9-7-16-6-8-20-18(12-16)10-11-26-20)22-13-17-14-23-24(15-17)19-4-2-1-3-5-19/h1-9,12,14-15H,10-11,13H2,(H,22,25)/b9-7+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 345.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 24617872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).