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

C12H20N2O3 — CID 119053563

IUPACethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(CC(C)C)[nH]c1=O
InChIInChI=1S/C12H20N2O3/c1-5-17-11(15)6-10-9(4)14(7-8(2)3)13-12(10)16/h8H,5-7H2,1-4H3,(H,13,16)
InChIKeyZDIMPKMXLMWSJF-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.25
Rot. Bonds5

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

ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate (PubChem CID 119053563) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate
PubChem CID119053563
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)n(CC(C)C)[nH]c1=O
InChIInChI=1S/C12H20N2O3/c1-5-17-11(15)6-10-9(4)14(7-8(2)3)13-12(10)16/h8H,5-7H2,1-4H3,(H,13,16)
InChIKeyZDIMPKMXLMWSJF-UHFFFAOYSA-N
XLogP1.25
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
CID 135040959
Ethyl 2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 12197969
(1-Amino-4-methyl-2-oxo-1,2,5,6-tetrahydropyridin-3-yl)acetic acid ethyl ester
CID 69124032
ethyl 3-(3-hydroxy-1-isobutyl-1H-pyrazol-5-yl)propanoate
CID 69318904
ethyl 2-(2,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 91096612
2-[3-oxo-2,5-di(propan-2-yl)-1H-pyrazol-4-yl]acetic acid
CID 84081834
2-(2-ethyl-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl)acetic acid
CID 117124568
2-(5-tert-butyl-2-ethyl-3-oxo-1H-pyrazol-4-yl)acetic acid
CID 117124573
(3-Hydroxy-1,5-dimethyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053559
(1-Ethyl-3-hydroxy-5-methyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053560
(3-Hydroxy-5-methyl-1-propyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053561
(1-Allyl-3-hydroxy-5-methyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate (CID 119053563) is ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate is CCOC(=O)Cc1c(C)n(CC(C)C)[nH]c1=O.
What is the InChIKey of ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate?
The InChIKey is ZDIMPKMXLMWSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-17-11(15)6-10-9(4)14(7-8(2)3)13-12(10)16/h8H,5-7H2,1-4H3,(H,13,16).
What are the key properties of ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate?
ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate has a molecular weight of 240.30 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-methyl-2-(2-methylpropyl)-5-oxo-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 119053563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).