[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

C17H16Cl3N3O3 — CID 46694004

IUPAC[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OC(C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H16Cl3N3O3/c1-9-11(16(20)23(3)22-9)7-8-14(24)26-10(2)17(25)21-13-6-4-5-12(18)15(13)19/h4-8,10H,1-3H3,(H,21,25)/b8-7+
InChIKeyGVVYKJKYUQPQOZ-BQYQJAHWSA-N
MW416.69 g/mol
LogP4.27
Rot. Bonds5

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 46694004) has the molecular formula C17H16Cl3N3O3 and a molecular weight of 416.69 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
PubChem CID46694004
Molecular FormulaC17H16Cl3N3O3
Molecular Weight416.69 g/mol
Exact Mass415.03
IUPAC Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)OC(C)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H16Cl3N3O3/c1-9-11(16(20)23(3)22-9)7-8-14(24)26-10(2)17(25)21-13-6-4-5-12(18)15(13)19/h4-8,10H,1-3H3,(H,21,25)/b8-7+
InChIKeyGVVYKJKYUQPQOZ-BQYQJAHWSA-N
XLogP4.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.69
LogP ≤ 54.27
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

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 55496486
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46693998
[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5155564
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 55420722
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987130
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8957244
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,6-dichlorophenyl)prop-2-enoate
CID 55503436
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955861
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955864
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792474
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792764
[1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796399

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate (CID 46694004) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is Cc1nn(C)c(Cl)c1/C=C/C(=O)OC(C)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is GVVYKJKYUQPQOZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16Cl3N3O3/c1-9-11(16(20)23(3)22-9)7-8-14(24)26-10(2)17(25)21-13-6-4-5-12(18)15(13)19/h4-8,10H,1-3H3,(H,21,25)/b8-7+.
What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate?
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 416.69 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 46694004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).