[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C23H22ClN3O4 — CID 29316410

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCOc1ccccc1NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C23H22ClN3O4/c1-16-18(23(24)27(26-16)14-17-8-4-3-5-9-17)12-13-22(29)31-15-21(28)25-19-10-6-7-11-20(19)30-2/h3-13H,14-15H2,1-2H3,(H,25,28)/b13-12+
InChIKeyYOYOJDZVMNKBBX-OUKQBFOZSA-N
MW439.90 g/mol
LogP4.10
Rot. Bonds8

About [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 29316410) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID29316410
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCOc1ccccc1NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccccc2)c1Cl
InChIInChI=1S/C23H22ClN3O4/c1-16-18(23(24)27(26-16)14-17-8-4-3-5-9-17)12-13-22(29)31-15-21(28)25-19-10-6-7-11-20(19)30-2/h3-13H,14-15H2,1-2H3,(H,25,28)/b13-12+
InChIKeyYOYOJDZVMNKBBX-OUKQBFOZSA-N
XLogP4.10
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-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-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29316447
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4217097
[2-(benzylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2096033
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8844799
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29344423
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55326745
(4-fluorophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913948
[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29396663
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2546923

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 29316410) is [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is COc1ccccc1NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccccc2)c1Cl.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is YOYOJDZVMNKBBX-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-16-18(23(24)27(26-16)14-17-8-4-3-5-9-17)12-13-22(29)31-15-21(28)25-19-10-6-7-11-20(19)30-2/h3-13H,14-15H2,1-2H3,(H,25,28)/b13-12+.
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 439.90 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 29316410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).