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

C9H11F3N2O3 — CID 135040959

IUPACethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C(F)(F)F)n(C)[nH]c1=O
InChIInChI=1S/C9H11F3N2O3/c1-3-17-6(15)4-5-7(9(10,11)12)14(2)13-8(5)16/h3-4H2,1-2H3,(H,13,16)
InChIKeyRZSKEGXDANJVSL-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.84
Rot. Bonds3

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

ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate (PubChem CID 135040959) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
PubChem CID135040959
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C(F)(F)F)n(C)[nH]c1=O
InChIInChI=1S/C9H11F3N2O3/c1-3-17-6(15)4-5-7(9(10,11)12)14(2)13-8(5)16/h3-4H2,1-2H3,(H,13,16)
InChIKeyRZSKEGXDANJVSL-UHFFFAOYSA-N
XLogP0.84
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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
(3-Hydroxy-1-isobutyl-5-methyl-1H-pyrazol-4-yl)-acetic acid ethyl ester
CID 119053563
Ethyl 2-(2-ethyl-5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetate
CID 125452760

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate (CID 135040959) is ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate is CCOC(=O)Cc1c(C(F)(F)F)n(C)[nH]c1=O.
What is the InChIKey of ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
The InChIKey is RZSKEGXDANJVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-3-17-6(15)4-5-7(9(10,11)12)14(2)13-8(5)16/h3-4H2,1-2H3,(H,13,16).
What are the key properties of ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate has a molecular weight of 252.19 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-5-oxo-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 135040959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).