methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate

C12H9F3N2O3 — CID 2738974

IUPACmethyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(-c2ccccc2C(F)(F)F)[nH]1
InChIInChI=1S/C12H9F3N2O3/c1-20-11(19)8-6-10(18)17(16-8)9-5-3-2-4-7(9)12(13,14)15/h2-6,16H,1H3
InChIKeyMZKXGOQPAMPOGU-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.97
Rot. Bonds2

About methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate

methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 2738974) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
PubChem CID2738974
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Namemethyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(-c2ccccc2C(F)(F)F)[nH]1
InChIInChI=1S/C12H9F3N2O3/c1-20-11(19)8-6-10(18)17(16-8)9-5-3-2-4-7(9)12(13,14)15/h2-6,16H,1H3
InChIKeyMZKXGOQPAMPOGU-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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Related Compounds

5-Hydroxy-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 83557584
methyl 5-hydroxy-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylate
CID 2740352
2-[4-methyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 168296002
2-(3-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 20256962
ethyl 5-hydroxy-1-phenyl-1H-pyrazole-3-carboxylate
CID 4056539
1-(4-methylphenyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylic acid
CID 17609320
ethyl 1-(4-chloro-2-methylphenyl)-5-hydroxy-1H-pyrazole-3-carboxylate
CID 851391
1-(4-iodo-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol
CID 1003669
5-Hydroxy-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid
CID 66855797
3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 67362896
methyl 5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 2748711
methyl 1-[3,5-di(trifluoromethyl)phenyl]-5-hydroxy-1H-pyrazole-3-carboxylate
CID 2738975

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate (CID 2738974) is methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate is COC(=O)c1cc(=O)n(-c2ccccc2C(F)(F)F)[nH]1.
What is the InChIKey of methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is MZKXGOQPAMPOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-20-11(19)8-6-10(18)17(16-8)9-5-3-2-4-7(9)12(13,14)15/h2-6,16H,1H3.
What are the key properties of methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate?
methyl 3-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate 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-oxo-2-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 2738974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).