methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate

C12H9F3N2O3 — CID 91015958

IUPACmethyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-n2[nH]c(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C12H9F3N2O3/c1-20-11(19)7-3-2-4-8(5-7)17-10(18)6-9(16-17)12(13,14)15/h2-6,16H,1H3
InChIKeyGYIGCTXKWALSRR-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.97
Rot. Bonds2

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

methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate (PubChem CID 91015958) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate
PubChem CID91015958
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Namemethyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-n2[nH]c(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C12H9F3N2O3/c1-20-11(19)7-3-2-4-8(5-7)17-10(18)6-9(16-17)12(13,14)15/h2-6,16H,1H3
InChIKeyGYIGCTXKWALSRR-UHFFFAOYSA-N
XLogP1.97
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate?
The IUPAC name of methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate (CID 91015958) is methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate?
The canonical SMILES for methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate is COC(=O)c1cccc(-n2[nH]c(C(F)(F)F)cc2=O)c1.
What is the InChIKey of methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate?
The InChIKey is GYIGCTXKWALSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-20-11(19)7-3-2-4-8(5-7)17-10(18)6-9(16-17)12(13,14)15/h2-6,16H,1H3.
What are the key properties of methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate?
methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate has a molecular weight of 286.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]benzoate is sourced from PubChem (CID 91015958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).