methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate

C14H13F3N2O4 — CID 3236823

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate
SMILESCOC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-8-10(13(22,12(21)23-2)14(15,16)17)11(20)19(18-8)9-6-4-3-5-7-9/h3-7,18,22H,1-2H3
InChIKeyBYYFFXHWQYMWGO-UHFFFAOYSA-N
MW330.26 g/mol
LogP1.40
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate (PubChem CID 3236823) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate
PubChem CID3236823
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate
SMILESCOC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-8-10(13(22,12(21)23-2)14(15,16)17)11(20)19(18-8)9-6-4-3-5-7-9/h3-7,18,22H,1-2H3
InChIKeyBYYFFXHWQYMWGO-UHFFFAOYSA-N
XLogP1.40
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate (CID 3236823) is methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate is COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate?
The InChIKey is BYYFFXHWQYMWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-8-10(13(22,12(21)23-2)14(15,16)17)11(20)19(18-8)9-6-4-3-5-7-9/h3-7,18,22H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate has a molecular weight of 330.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 3236823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).