ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate

C15H18N2O3 — CID 125453865

IUPACethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C15H18N2O3/c1-4-20-14(18)9-13-11(3)16-17(15(13)19)12-7-5-10(2)6-8-12/h5-8,16H,4,9H2,1-3H3
InChIKeyTWKJJIWOACMKHB-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.89
Rot. Bonds4

About ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate

ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate (PubChem CID 125453865) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
PubChem CID125453865
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C15H18N2O3/c1-4-20-14(18)9-13-11(3)16-17(15(13)19)12-7-5-10(2)6-8-12/h5-8,16H,4,9H2,1-3H3
InChIKeyTWKJJIWOACMKHB-UHFFFAOYSA-N
XLogP1.89
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate (CID 125453865) is ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate is CCOC(=O)Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
The InChIKey is TWKJJIWOACMKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-20-14(18)9-13-11(3)16-17(15(13)19)12-7-5-10(2)6-8-12/h5-8,16H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate?
ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate has a molecular weight of 274.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 125453865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).