tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

C15H17F3N2O3 — CID 808793

IUPACtert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-13(2,3)23-12(21)20-14(22,15(16,17)18)9-11(19-20)10-7-5-4-6-8-10/h4-8,22H,9H2,1-3H3/t14-/m0/s1
InChIKeyVGFUBCDHXQZDAW-AWEZNQCLSA-N
MW330.31 g/mol
LogP3.28
Rot. Bonds1

About tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate

tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 808793) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID808793
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Nametert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-13(2,3)23-12(21)20-14(22,15(16,17)18)9-11(19-20)10-7-5-4-6-8-10/h4-8,22H,9H2,1-3H3/t14-/m0/s1
InChIKeyVGFUBCDHXQZDAW-AWEZNQCLSA-N
XLogP3.28
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 808793) is tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CC(C)(C)OC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F.
What is the InChIKey of tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is VGFUBCDHXQZDAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-13(2,3)23-12(21)20-14(22,15(16,17)18)9-11(19-20)10-7-5-4-6-8-10/h4-8,22H,9H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 808793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).