[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C24H21BrN4O3 — CID 41475121

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN4O3/c1-28(15-5-14-26)22(30)17-32-23(31)13-10-19-16-29(21-6-3-2-4-7-21)27-24(19)18-8-11-20(25)12-9-18/h2-4,6-13,16H,5,15,17H2,1H3/b13-10+
InChIKeyRADIVXLIHLRDDL-JLHYYAGUSA-N
MW493.36 g/mol
LogP4.23
Rot. Bonds8

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 41475121) has the molecular formula C24H21BrN4O3 and a molecular weight of 493.36 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID41475121
Molecular FormulaC24H21BrN4O3
Molecular Weight493.36 g/mol
Exact Mass492.08
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C24H21BrN4O3/c1-28(15-5-14-26)22(30)17-32-23(31)13-10-19-16-29(21-6-3-2-4-7-21)27-24(19)18-8-11-20(25)12-9-18/h2-4,6-13,16H,5,15,17H2,1H3/b13-10+
InChIKeyRADIVXLIHLRDDL-JLHYYAGUSA-N
XLogP4.23
TPSA88.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-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-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41475168
2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2403586
methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 1340560
2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3882303
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16530976
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808427
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2375366
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate
CID 4832323
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2430188

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 41475121) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is CN(CCC#N)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is RADIVXLIHLRDDL-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H21BrN4O3/c1-28(15-5-14-26)22(30)17-32-23(31)13-10-19-16-29(21-6-3-2-4-7-21)27-24(19)18-8-11-20(25)12-9-18/h2-4,6-13,16H,5,15,17H2,1H3/b13-10+.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 493.36 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 41475121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).