[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C22H19BrClN3O3 — CID 29316447

IUPAC[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C22H19BrClN3O3/c1-15-17(22(24)27(26-15)13-16-7-3-2-4-8-16)11-12-21(29)30-14-20(28)25-19-10-6-5-9-18(19)23/h2-12H,13-14H2,1H3,(H,25,28)/b12-11+
InChIKeyDFKYEAHZNYEEEM-VAWYXSNFSA-N
MW488.77 g/mol
LogP4.85
Rot. Bonds7

About [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 29316447) has the molecular formula C22H19BrClN3O3 and a molecular weight of 488.77 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID29316447
Molecular FormulaC22H19BrClN3O3
Molecular Weight488.77 g/mol
Exact Mass487.03
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C22H19BrClN3O3/c1-15-17(22(24)27(26-15)13-16-7-3-2-4-8-16)11-12-21(29)30-14-20(28)25-19-10-6-5-9-18(19)23/h2-12H,13-14H2,1H3,(H,25,28)/b12-11+
InChIKeyDFKYEAHZNYEEEM-VAWYXSNFSA-N
XLogP4.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.77
LogP ≤ 54.85
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-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29316410
[2-(benzylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 2096033
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4217097
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793011
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8844799
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29344423
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55326745
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(4-fluorophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913948
2-oxopropyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499303

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 29316447) is [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is DFKYEAHZNYEEEM-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H19BrClN3O3/c1-15-17(22(24)27(26-15)13-16-7-3-2-4-8-16)11-12-21(29)30-14-20(28)25-19-10-6-5-9-18(19)23/h2-12H,13-14H2,1H3,(H,25,28)/b12-11+.
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
[2-(2-bromoanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 488.77 g/mol, XLogP of 4.85, 7 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-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 29316447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).