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

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Related Compounds

ethyl 2-(5-methyl-3-oxo-2-pyridin-4-yl-1H-pyrazol-4-yl)acetate
CID 125452080
4-[2-[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 46975838
4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 69343421
3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117124325
methyl 2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetate
CID 125451255
4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 58084590
ethyl 2-[4-(4-methyl-3-oxo-5-pyridin-3-yl-1H-pyrazol-2-yl)phenyl]acetate
CID 54450596
5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one
CID 66020445
ethyl 2-(1-methyl-6-oxo-3-pyridinyl)acetate
CID 131699985
ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate
CID 136785373
ethyl 2-(3-methyl-5-oxo-2-propyl-1H-pyrazol-4-yl)acetate
CID 119053561
ethyl 2-(2,4-dimethyl-1H-pyrrol-3-yl)acetate
CID 54026000

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).