(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide

C17H19N3O3 — CID 787892

IUPAC(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C17H19N3O3/c1-12-10-13(2)20(19-12)17(22)11-18-16(21)9-6-14-4-7-15(23-3)8-5-14/h4-10H,11H2,1-3H3,(H,18,21)/b9-6+
InChIKeyAUHWNILMZDPVHM-RMKNXTFCSA-N
MW313.36 g/mol
LogP1.98
Rot. Bonds5

About (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 787892) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID787892
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C17H19N3O3/c1-12-10-13(2)20(19-12)17(22)11-18-16(21)9-6-14-4-7-15(23-3)8-5-14/h4-10H,11H2,1-3H3,(H,18,21)/b9-6+
InChIKeyAUHWNILMZDPVHM-RMKNXTFCSA-N
XLogP1.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 787892) is (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC(=O)n2nc(C)cc2C)cc1.
What is the InChIKey of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is AUHWNILMZDPVHM-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-10-13(2)20(19-12)17(22)11-18-16(21)9-6-14-4-7-15(23-3)8-5-14/h4-10H,11H2,1-3H3,(H,18,21)/b9-6+.
What are the key properties of (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 313.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 787892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).