methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate

C12H9F3N2O3 — CID 68729295

IUPACmethyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O3/c1-20-11(19)9-8(10(18)17-16-9)6-2-4-7(5-3-6)12(13,14)15/h2-5,8H,1H3,(H,17,18)
InChIKeyAKKXCBKVUMUBFI-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.45
Rot. Bonds2

About methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate

methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate (PubChem CID 68729295) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate
PubChem CID68729295
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Namemethyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F3N2O3/c1-20-11(19)9-8(10(18)17-16-9)6-2-4-7(5-3-6)12(13,14)15/h2-5,8H,1H3,(H,17,18)
InChIKeyAKKXCBKVUMUBFI-UHFFFAOYSA-N
XLogP1.45
TPSA67.76 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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate?
The IUPAC name of methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate (CID 68729295) is methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate is COC(=O)C1=NNC(=O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate?
The InChIKey is AKKXCBKVUMUBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-20-11(19)9-8(10(18)17-16-9)6-2-4-7(5-3-6)12(13,14)15/h2-5,8H,1H3,(H,17,18).
What are the key properties of methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate?
methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 68729295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).