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

C9H11F3N2O3 — CID 66022764

IUPACethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
SMILESCCOC(=O)Cn1[nH]c(C(F)(F)F)c(C)c1=O
InChIInChI=1S/C9H11F3N2O3/c1-3-17-6(15)4-14-8(16)5(2)7(13-14)9(10,11)12/h13H,3-4H2,1-2H3
InChIKeyDQVINLBVPSUHKA-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.07
Rot. Bonds3

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

ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate (PubChem CID 66022764) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
PubChem CID66022764
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
SMILESCCOC(=O)Cn1[nH]c(C(F)(F)F)c(C)c1=O
InChIInChI=1S/C9H11F3N2O3/c1-3-17-6(15)4-14-8(16)5(2)7(13-14)9(10,11)12/h13H,3-4H2,1-2H3
InChIKeyDQVINLBVPSUHKA-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate (CID 66022764) is ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate is CCOC(=O)Cn1[nH]c(C(F)(F)F)c(C)c1=O.
What is the InChIKey of ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
The InChIKey is DQVINLBVPSUHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-3-17-6(15)4-14-8(16)5(2)7(13-14)9(10,11)12/h13H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate has a molecular weight of 252.19 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate is sourced from PubChem (CID 66022764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).