[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

C20H23ClN4O4 — CID 46694259

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H23ClN4O4/c1-14-17(20(21)24(2)23-14)7-8-19(27)29-13-18(26)22-15-3-5-16(6-4-15)25-9-11-28-12-10-25/h3-8H,9-13H2,1-2H3,(H,22,26)/b8-7+
InChIKeyLVZZCBKZVHIGQO-BQYQJAHWSA-N
MW418.88 g/mol
LogP2.41
Rot. Bonds6

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 46694259) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
PubChem CID46694259
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H23ClN4O4/c1-14-17(20(21)24(2)23-14)7-8-19(27)29-13-18(26)22-15-3-5-16(6-4-15)25-9-11-28-12-10-25/h3-8H,9-13H2,1-2H3,(H,22,26)/b8-7+
InChIKeyLVZZCBKZVHIGQO-BQYQJAHWSA-N
XLogP2.41
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42327976
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 2551830
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55488112
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7835235
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792840
[2-(4-benzamidophenyl)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 42332821
[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 55552937
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46545064
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 7904789
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978824
(2-morpholin-4-yl-2-oxoethyl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583296
cis-[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7952589

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 46694259) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is LVZZCBKZVHIGQO-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-14-17(20(21)24(2)23-14)7-8-19(27)29-13-18(26)22-15-3-5-16(6-4-15)25-9-11-28-12-10-25/h3-8H,9-13H2,1-2H3,(H,22,26)/b8-7+.
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 418.88 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 46694259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).