2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C18H20N4O3 — CID 74283643

IUPAC2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=Cc2cnn(C)c2)cc1OC
InChIInChI=1S/C18H20N4O3/c1-22-12-14(11-21-22)8-15(10-19)18(23)20-7-6-13-4-5-16(24-2)17(9-13)25-3/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,20,23)
InChIKeyJSCYIIDIUVIVLL-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.70
Rot. Bonds7

About 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 74283643) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID74283643
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=Cc2cnn(C)c2)cc1OC
InChIInChI=1S/C18H20N4O3/c1-22-12-14(11-21-22)8-15(10-19)18(23)20-7-6-13-4-5-16(24-2)17(9-13)25-3/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,20,23)
InChIKeyJSCYIIDIUVIVLL-UHFFFAOYSA-N
XLogP1.70
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)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

Related Compounds

3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 4072378
(Z)-2-cyano-N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 146025175
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide
CID 16959688
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-ylprop-2-enamide
CID 108836217
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 47495325
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 24582628
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 5051715

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 74283643) is 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is COc1ccc(CCNC(=O)C(C#N)=Cc2cnn(C)c2)cc1OC.
What is the InChIKey of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JSCYIIDIUVIVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-22-12-14(11-21-22)8-15(10-19)18(23)20-7-6-13-4-5-16(24-2)17(9-13)25-3/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,20,23).
What are the key properties of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 340.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 74283643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).