methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate

C7H7F3N2O3 — CID 172557974

IUPACmethyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(CC(F)(F)F)[nH]1
InChIInChI=1S/C7H7F3N2O3/c1-15-6(14)4-2-5(13)12(11-4)3-7(8,9)10/h2,11H,3H2,1H3
InChIKeyRNBOHXARSHZHQB-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.53
Rot. Bonds2

About methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate

methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate (PubChem CID 172557974) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
PubChem CID172557974
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Namemethyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(CC(F)(F)F)[nH]1
InChIInChI=1S/C7H7F3N2O3/c1-15-6(14)4-2-5(13)12(11-4)3-7(8,9)10/h2,11H,3H2,1H3
InChIKeyRNBOHXARSHZHQB-UHFFFAOYSA-N
XLogP0.53
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester
CID 334058
Ethyl 1-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 12492952
ethyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 53654179
3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylic acid
CID 54518989
trifluoromethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 57712981
2-(2,2-difluoropropyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 71102533
ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 118141423
3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylic acid
CID 118141449
ethyl 3-oxo-2-(3,3,4,4,4-pentafluorobutyl)-1H-pyrazole-5-carboxylate
CID 118141473
ethyl 2-(3,3-difluoropentyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 123279708
potassium 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 168175145
methyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 168175670

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate (CID 172557974) is methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(=O)n(CC(F)(F)F)[nH]1.
What is the InChIKey of methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate?
The InChIKey is RNBOHXARSHZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-15-6(14)4-2-5(13)12(11-4)3-7(8,9)10/h2,11H,3H2,1H3.
What are the key properties of methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate?
methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate has a molecular weight of 224.14 g/mol, XLogP of 0.53, 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-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 172557974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).