ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

C14H13F3N2O3 — CID 11358919

IUPACethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1NN=C(C(=O)C(F)(F)F)[C@H]1c1ccccc1
InChIInChI=1S/C14H13F3N2O3/c1-2-22-13(21)11-9(8-6-4-3-5-7-8)10(18-19-11)12(20)14(15,16)17/h3-7,9,11,19H,2H2,1H3/t9-,11-/m1/s1
InChIKeyRUFIBIIYILCGNH-MWLCHTKSSA-N
MW314.26 g/mol
LogP1.79
Rot. Bonds4

About ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (PubChem CID 11358919) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
PubChem CID11358919
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Nameethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1NN=C(C(=O)C(F)(F)F)[C@H]1c1ccccc1
InChIInChI=1S/C14H13F3N2O3/c1-2-22-13(21)11-9(8-6-4-3-5-7-8)10(18-19-11)12(20)14(15,16)17/h3-7,9,11,19H,2H2,1H3/t9-,11-/m1/s1
InChIKeyRUFIBIIYILCGNH-MWLCHTKSSA-N
XLogP1.79
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 2884448
methyl 3-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 2884495
ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 4160170
5-ethyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543919
diethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 275635
dimethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543916
3-ethoxycarbonyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylic acid
CID 272607
CID 272609
CID 272609
Ethyl 5-benzoyl-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 386876
5-tert-butyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 1278734
ethyl 3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 4284555
cis-5-Ethoxycarbonyl-4-phenyl-3-trifluoroacetyl-4,5-dihydro-1h-pyrazole
CID 129784103

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (CID 11358919) is ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is CCOC(=O)[C@@H]1NN=C(C(=O)C(F)(F)F)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The InChIKey is RUFIBIIYILCGNH-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-2-22-13(21)11-9(8-6-4-3-5-7-8)10(18-19-11)12(20)14(15,16)17/h3-7,9,11,19H,2H2,1H3/t9-,11-/m1/s1.
What are the key properties of ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-4-phenyl-3-(2,2,2-trifluoroacetyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 11358919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).