[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate

C24H22N4O3 — CID 8979865

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
SMILESN#CCCNC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C24H22N4O3/c25-14-7-15-26-22(29)18-31-23(30)13-12-21-17-28(16-19-8-3-1-4-9-19)27-24(21)20-10-5-2-6-11-20/h1-6,8-13,17H,7,15-16,18H2,(H,26,29)/b13-12+
InChIKeyNKVJSWNBGUEDOY-OUKQBFOZSA-N
MW414.47 g/mol
LogP3.18
Rot. Bonds9

About [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate

[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 8979865) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID8979865
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
SMILESN#CCCNC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C24H22N4O3/c25-14-7-15-26-22(29)18-31-23(30)13-12-21-17-28(16-19-8-3-1-4-9-19)27-24(21)20-10-5-2-6-11-20/h1-6,8-13,17H,7,15-16,18H2,(H,26,29)/b13-12+
InChIKeyNKVJSWNBGUEDOY-OUKQBFOZSA-N
XLogP3.18
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate 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

[2-oxo-2-(propylamino)ethyl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
CID 8675412
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022261
(1-amino-1-oxopropan-2-yl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 46806561
phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
CID 2091034
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997069
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 35334651
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
[(3R)-2-oxooxolan-3-yl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979905
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate (CID 8979865) is [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate is N#CCCNC(=O)COC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is NKVJSWNBGUEDOY-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H22N4O3/c25-14-7-15-26-22(29)18-31-23(30)13-12-21-17-28(16-19-8-3-1-4-9-19)27-24(21)20-10-5-2-6-11-20/h1-6,8-13,17H,7,15-16,18H2,(H,26,29)/b13-12+.
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate?
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 414.47 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 8979865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).