[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate

C17H18BrN3O3 — CID 8600801

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O3/c1-11-17(12(2)21(3)20-11)19-15(22)10-24-16(23)9-6-13-4-7-14(18)8-5-13/h4-9H,10H2,1-3H3,(H,19,22)/b9-6+
InChIKeyWSKABNNQLTVAIL-RMKNXTFCSA-N
MW392.25 g/mol
LogP2.99
Rot. Bonds5

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 8600801) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID8600801
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O3/c1-11-17(12(2)21(3)20-11)19-15(22)10-24-16(23)9-6-13-4-7-14(18)8-5-13/h4-9H,10H2,1-3H3,(H,19,22)/b9-6+
InChIKeyWSKABNNQLTVAIL-RMKNXTFCSA-N
XLogP2.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7716106
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792840
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8641161
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971932
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793011
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 71953349
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 8603291
dimethyl 5-[[2-[3-(4-bromophenyl)prop-2-enoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 71954174
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486568
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55469141
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792921

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 8600801) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate is Cc1nn(C)c(C)c1NC(=O)COC(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is WSKABNNQLTVAIL-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11-17(12(2)21(3)20-11)19-15(22)10-24-16(23)9-6-13-4-7-14(18)8-5-13/h4-9H,10H2,1-3H3,(H,19,22)/b9-6+.
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 392.25 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 8600801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).