[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C20H25ClN2O3 — CID 55426385

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O3/c1-12(2)11-23-14(4)18(13(3)22-23)10-19(24)26-15(5)20(25)16-6-8-17(21)9-7-16/h6-9,12,15H,10-11H2,1-5H3
InChIKeyJLFBPNHFFZWLTA-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.17
Rot. Bonds7

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55426385) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55426385
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O3/c1-12(2)11-23-14(4)18(13(3)22-23)10-19(24)26-15(5)20(25)16-6-8-17(21)9-7-16/h6-9,12,15H,10-11H2,1-5H3
InChIKeyJLFBPNHFFZWLTA-UHFFFAOYSA-N
XLogP4.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935541
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 4024551
N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetohydrazide
CID 36850430
(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935310
N-(4-chlorophenyl)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]benzamide
CID 55466110
(4-bromo-2-fluorophenyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55413339
2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425490
methyl 4-[[2-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]oxyacetyl]amino]benzoate
CID 27935319
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340
N-[2-(2,4-dichlorophenyl)ethyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 9082946

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55426385) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1nn(CC(C)C)c(C)c1CC(=O)OC(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is JLFBPNHFFZWLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-12(2)11-23-14(4)18(13(3)22-23)10-19(24)26-15(5)20(25)16-6-8-17(21)9-7-16/h6-9,12,15H,10-11H2,1-5H3.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 376.88 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55426385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).