ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate

C14H13F3N2O4 — CID 3147075

IUPACethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-2-23-12(21)11(20)19-13(22,14(15,16)17)8-10(18-19)9-6-4-3-5-7-9/h3-7,22H,2,8H2,1H3
InChIKeyDMGYLQIYUIJBNT-UHFFFAOYSA-N
MW330.26 g/mol
LogP1.44
Rot. Bonds2

About ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate

ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate (PubChem CID 3147075) has the molecular formula C14H13F3N2O4 and a molecular weight of 330.26 g/mol. Its IUPAC name is ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
PubChem CID3147075
Molecular FormulaC14H13F3N2O4
Molecular Weight330.26 g/mol
Exact Mass330.08
IUPAC Nameethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H13F3N2O4/c1-2-23-12(21)11(20)19-13(22,14(15,16)17)8-10(18-19)9-6-4-3-5-7-9/h3-7,22H,2,8H2,1H3
InChIKeyDMGYLQIYUIJBNT-UHFFFAOYSA-N
XLogP1.44
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 40634681
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569
(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 51663168
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096
tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 39347799
(4-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 46741871
(2R)-2-hydroxy-1-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 7389859
(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869190
(3-bromophenyl)-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1366568
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1159498
1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159614
1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 778278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate (CID 3147075) is ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate?
The InChIKey is DMGYLQIYUIJBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4/c1-2-23-12(21)11(20)19-13(22,14(15,16)17)8-10(18-19)9-6-4-3-5-7-9/h3-7,22H,2,8H2,1H3.
What are the key properties of ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate?
ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate has a molecular weight of 330.26 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate is sourced from PubChem (CID 3147075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).