[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C22H19Cl2N3O4 — CID 6219881

IUPAC[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCc1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19Cl2N3O4/c1-14-21(22(30)27(26(14)2)16-6-4-3-5-7-16)25-19(28)13-31-20(29)11-9-15-8-10-17(23)18(24)12-15/h3-12H,13H2,1-2H3,(H,25,28)/b11-9+
InChIKeyWASSAANZXQFDFY-PKNBQFBNSA-N
MW460.32 g/mol
LogP3.99
Rot. Bonds6

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 6219881) has the molecular formula C22H19Cl2N3O4 and a molecular weight of 460.32 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID6219881
Molecular FormulaC22H19Cl2N3O4
Molecular Weight460.32 g/mol
Exact Mass459.08
IUPAC Name[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCc1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19Cl2N3O4/c1-14-21(22(30)27(26(14)2)16-6-4-3-5-7-16)25-19(28)13-31-20(29)11-9-15-8-10-17(23)18(24)12-15/h3-12H,13H2,1-2H3,(H,25,28)/b11-9+
InChIKeyWASSAANZXQFDFY-PKNBQFBNSA-N
XLogP3.99
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 6213261
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71953887
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-amino-6-chloropyridine-4-carboxylate
CID 167981649
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 8002058
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2363869
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2344933
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-amino-5-hydroxybenzoate
CID 23761875
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 4786683
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2715214

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 6219881) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is Cc1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is WASSAANZXQFDFY-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H19Cl2N3O4/c1-14-21(22(30)27(26(14)2)16-6-4-3-5-7-16)25-19(28)13-31-20(29)11-9-15-8-10-17(23)18(24)12-15/h3-12H,13H2,1-2H3,(H,25,28)/b11-9+.
What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 460.32 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 6219881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).