[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C27H28Cl2N4O4 — CID 2551830

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H28Cl2N4O4/c1-18-22(19(2)33(31-18)16-23-24(28)4-3-5-25(23)29)10-11-27(35)37-17-26(34)30-20-6-8-21(9-7-20)32-12-14-36-15-13-32/h3-11H,12-17H2,1-2H3,(H,30,34)/b11-10+
InChIKeyBMTJAEWFTWOHRD-ZHACJKMWSA-N
MW543.45 g/mol
LogP4.89
Rot. Bonds8

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 2551830) has the molecular formula C27H28Cl2N4O4 and a molecular weight of 543.45 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID2551830
Molecular FormulaC27H28Cl2N4O4
Molecular Weight543.45 g/mol
Exact Mass542.15
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C27H28Cl2N4O4/c1-18-22(19(2)33(31-18)16-23-24(28)4-3-5-25(23)29)10-11-27(35)37-17-26(34)30-20-6-8-21(9-7-20)32-12-14-36-15-13-32/h3-11H,12-17H2,1-2H3,(H,30,34)/b11-10+
InChIKeyBMTJAEWFTWOHRD-ZHACJKMWSA-N
XLogP4.89
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 54.89
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-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46694259
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 2440314
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42004693
(2-acetamido-2-oxoethyl) 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4841533
[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
(E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 2113378
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600958
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 71953377
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16577522
2-(2,6-dichlorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 4276577
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3903209

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 2551830) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is BMTJAEWFTWOHRD-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H28Cl2N4O4/c1-18-22(19(2)33(31-18)16-23-24(28)4-3-5-25(23)29)10-11-27(35)37-17-26(34)30-20-6-8-21(9-7-20)32-12-14-36-15-13-32/h3-11H,12-17H2,1-2H3,(H,30,34)/b11-10+.
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 543.45 g/mol, XLogP of 4.89, 8 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-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2551830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).