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

C10H16N2O3 — CID 119053560

IUPACethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate
SMILESCCOC(=O)Cc1c(C)n(CC)[nH]c1=O
InChIInChI=1S/C10H16N2O3/c1-4-12-7(3)8(10(14)11-12)6-9(13)15-5-2/h4-6H2,1-3H3,(H,11,14)
InChIKeyCRVNMUJAHUWLMK-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.61
Rot. Bonds4

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

ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate (PubChem CID 119053560) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate
PubChem CID119053560
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nameethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate
SMILESCCOC(=O)Cc1c(C)n(CC)[nH]c1=O
InChIInChI=1S/C10H16N2O3/c1-4-12-7(3)8(10(14)11-12)6-9(13)15-5-2/h4-6H2,1-3H3,(H,11,14)
InChIKeyCRVNMUJAHUWLMK-UHFFFAOYSA-N
XLogP0.61
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.61
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
ethyl 2-(2,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 91096612
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
(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
(3-Hydroxy-1-isobutyl-5-methyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053563
Methyl 2-(2-cyclopropyl-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 125042207
Ethyl 2-(2-cyclohexyl-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 125092662
Ethyl 2-(2-cyclopropyl-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 125098377
Ethyl 2-[5-methyl-3-oxo-2-(propan-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]acetate
CID 125102584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate (CID 119053560) is ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate is CCOC(=O)Cc1c(C)n(CC)[nH]c1=O.
What is the InChIKey of ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate?
The InChIKey is CRVNMUJAHUWLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-12-7(3)8(10(14)11-12)6-9(13)15-5-2/h4-6H2,1-3H3,(H,11,14).
What are the key properties of ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate?
ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate has a molecular weight of 212.25 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethyl-3-methyl-5-oxo-1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 119053560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).