[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

C23H24ClN3O4 — CID 55419998

IUPAC[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C23H24ClN3O4/c1-15-8-9-18(24)14-20(15)25-23(30)16(2)31-22(29)11-10-21(28)27-13-12-19(26-27)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3,(H,25,30)
InChIKeyWBIMYDFDSNOSJO-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.94
Rot. Bonds7

About [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 55419998) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
PubChem CID55419998
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
SMILESCc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C23H24ClN3O4/c1-15-8-9-18(24)14-20(15)25-23(30)16(2)31-22(29)11-10-21(28)27-13-12-19(26-27)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3,(H,25,30)
InChIKeyWBIMYDFDSNOSJO-UHFFFAOYSA-N
XLogP3.94
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311410
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 42900061
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709757
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55347481
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308290
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959371
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46630297
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310593
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 8950186
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848170

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate (CID 55419998) is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is Cc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is WBIMYDFDSNOSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-15-8-9-18(24)14-20(15)25-23(30)16(2)31-22(29)11-10-21(28)27-13-12-19(26-27)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3,(H,25,30).
What are the key properties of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate?
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 441.92 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 55419998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).