[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C17H18BrN3O3 — CID 7793011

IUPAC[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C17H18BrN3O3/c1-11-13(12(2)21(3)20-11)8-9-17(23)24-10-16(22)19-15-7-5-4-6-14(15)18/h4-9H,10H2,1-3H3,(H,19,22)/b9-8+
InChIKeyRQSCTGPHWQZFMR-CMDGGOBGSA-N
MW392.25 g/mol
LogP2.99
Rot. Bonds5

About [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 7793011) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID7793011
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C17H18BrN3O3/c1-11-13(12(2)21(3)20-11)8-9-17(23)24-10-16(22)19-15-7-5-4-6-14(15)18/h4-9H,10H2,1-3H3,(H,19,22)/b9-8+
InChIKeyRQSCTGPHWQZFMR-CMDGGOBGSA-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-(2-phenylsulfanylanilino)ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792983
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792840
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29316447
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792921
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792632
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792899
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793021
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792454
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8566630
[2-oxo-2-[(2-propylpyrazol-3-yl)amino]ethyl] (Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 98528003
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 8600801
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792453

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 7793011) is [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is RQSCTGPHWQZFMR-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11-13(12(2)21(3)20-11)8-9-17(23)24-10-16(22)19-15-7-5-4-6-14(15)18/h4-9H,10H2,1-3H3,(H,19,22)/b9-8+.
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)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-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7793011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).