(E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

C17H17N3O2 — CID 31850646

IUPAC(E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cnn(C)c1)C(=O)/C=C/c1cc2ccccc2o1
InChIInChI=1S/C17H17N3O2/c1-19(11-13-10-18-20(2)12-13)17(21)8-7-15-9-14-5-3-4-6-16(14)22-15/h3-10,12H,11H2,1-2H3/b8-7+
InChIKeyATVWRUHENQUTQJ-BQYQJAHWSA-N
MW295.34 g/mol
LogP2.84
Rot. Bonds4

About (E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 31850646) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID31850646
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cnn(C)c1)C(=O)/C=C/c1cc2ccccc2o1
InChIInChI=1S/C17H17N3O2/c1-19(11-13-10-18-20(2)12-13)17(21)8-7-15-9-14-5-3-4-6-16(14)22-15/h3-10,12H,11H2,1-2H3/b8-7+
InChIKeyATVWRUHENQUTQJ-BQYQJAHWSA-N
XLogP2.84
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzofuran-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78832927
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850189
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 31843271
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850720
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31846661
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 17398201
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 134037136
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 134037048
2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 60715430

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide (CID 31850646) is (E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is CN(Cc1cnn(C)c1)C(=O)/C=C/c1cc2ccccc2o1.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is ATVWRUHENQUTQJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-19(11-13-10-18-20(2)12-13)17(21)8-7-15-9-14-5-3-4-6-16(14)22-15/h3-10,12H,11H2,1-2H3/b8-7+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 295.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 31850646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).