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

C16H17N3O2 — CID 115609965

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
SMILESCc1[nH]nc(NC(=O)/C=C/c2ccc3c(c2)CCO3)c1C
InChIInChI=1S/C16H17N3O2/c1-10-11(2)18-19-16(10)17-15(20)6-4-12-3-5-14-13(9-12)7-8-21-14/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20)/b6-4+
InChIKeyQFQAWYTZCCTXSV-GQCTYLIASA-N
MW283.33 g/mol
LogP2.61
Rot. Bonds3

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

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide (PubChem CID 115609965) 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-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
PubChem CID115609965
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
SMILESCc1[nH]nc(NC(=O)/C=C/c2ccc3c(c2)CCO3)c1C
InChIInChI=1S/C16H17N3O2/c1-10-11(2)18-19-16(10)17-15(20)6-4-12-3-5-14-13(9-12)7-8-21-14/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20)/b6-4+
InChIKeyQFQAWYTZCCTXSV-GQCTYLIASA-N
XLogP2.61
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.61
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-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enamide
CID 43402766
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17491868
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471751
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(3-bromophenyl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide
CID 112689282
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368829
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 24584279
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 33314257
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870213
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1-hydroxyethyl)phenyl]prop-2-enamide
CID 110904699
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500712

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide (CID 115609965) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide is Cc1[nH]nc(NC(=O)/C=C/c2ccc3c(c2)CCO3)c1C.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide?
The InChIKey is QFQAWYTZCCTXSV-GQCTYLIASA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-11(2)18-19-16(10)17-15(20)6-4-12-3-5-14-13(9-12)7-8-21-14/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20)/b6-4+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide has a molecular weight of 283.33 g/mol, XLogP of 2.61, 3 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-(4,5-dimethyl-1H-pyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 115609965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).