[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C25H26ClN3O3 — CID 55420722

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)c(C)c1
InChIInChI=1S/C25H26ClN3O3/c1-16-10-12-22(17(2)14-16)27-25(31)19(4)32-23(30)13-11-21-18(3)28-29(24(21)26)15-20-8-6-5-7-9-20/h5-14,19H,15H2,1-4H3,(H,27,31)/b13-11+
InChIKeyIJXGSHANKDJYGL-ACCUITESSA-N
MW451.95 g/mol
LogP5.09
Rot. Bonds7

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 55420722) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID55420722
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)c(C)c1
InChIInChI=1S/C25H26ClN3O3/c1-16-10-12-22(17(2)14-16)27-25(31)19(4)32-23(30)13-11-21-18(3)28-29(24(21)26)15-20-8-6-5-7-9-20/h5-14,19H,15H2,1-4H3,(H,27,31)/b13-11+
InChIKeyIJXGSHANKDJYGL-ACCUITESSA-N
XLogP5.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.09
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

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987130
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 6175416
[1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 46791216
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55420515
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16567213
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7896382
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830513
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5083555
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 55420722) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is Cc1ccc(NC(=O)C(C)OC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is IJXGSHANKDJYGL-ACCUITESSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-16-10-12-22(17(2)14-16)27-25(31)19(4)32-23(30)13-11-21-18(3)28-29(24(21)26)15-20-8-6-5-7-9-20/h5-14,19H,15H2,1-4H3,(H,27,31)/b13-11+.
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 451.95 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 55420722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).