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

C8H9F3N2O3 — CID 175566014

IUPACmethyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(CC(F)C(F)F)[nH]1
InChIInChI=1S/C8H9F3N2O3/c1-16-8(15)5-2-6(14)13(12-5)3-4(9)7(10)11/h2,4,7,12H,3H2,1H3
InChIKeyAKCYZUZAWQOLLT-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.57
Rot. Bonds4

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

methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate (PubChem CID 175566014) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
PubChem CID175566014
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Namemethyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(=O)n(CC(F)C(F)F)[nH]1
InChIInChI=1S/C8H9F3N2O3/c1-16-8(15)5-2-6(14)13(12-5)3-4(9)7(10)11/h2,4,7,12H,3H2,1H3
InChIKeyAKCYZUZAWQOLLT-UHFFFAOYSA-N
XLogP0.57
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate (CID 175566014) is methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(=O)n(CC(F)C(F)F)[nH]1.
What is the InChIKey of methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate?
The InChIKey is AKCYZUZAWQOLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-16-8(15)5-2-6(14)13(12-5)3-4(9)7(10)11/h2,4,7,12H,3H2,1H3.
What are the key properties of methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate?
methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate has a molecular weight of 238.16 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 175566014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).