tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate

C16H17F5N2O3 — CID 126339975

IUPACtert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F5N2O3/c1-13(2,3)26-12(24)23-14(25,15(17,18)16(19,20)21)9-11(22-23)10-7-5-4-6-8-10/h4-8,25H,9H2,1-3H3/t14-/m0/s1
InChIKeyDMDVKXVEDUJROQ-AWEZNQCLSA-N
MW380.31 g/mol
LogP3.92
Rot. Bonds2

About tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate

tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate (PubChem CID 126339975) has the molecular formula C16H17F5N2O3 and a molecular weight of 380.31 g/mol. Its IUPAC name is tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate
PubChem CID126339975
Molecular FormulaC16H17F5N2O3
Molecular Weight380.31 g/mol
Exact Mass380.12
IUPAC Nametert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F5N2O3/c1-13(2,3)26-12(24)23-14(25,15(17,18)16(19,20)21)9-11(22-23)10-7-5-4-6-8-10/h4-8,25H,9H2,1-3H3/t14-/m0/s1
InChIKeyDMDVKXVEDUJROQ-AWEZNQCLSA-N
XLogP3.92
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3275946
tert-butyl 2-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 40634681
[(5R)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]-(5-methylfuran-2-yl)methanone
CID 126008383
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone
CID 35260204
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096
ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 3147075
tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 39347799
tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3147027
(2S)-1-[(5S)-5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-(4-methylphenyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone
CID 27136653
(4-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 46741871
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1159498
tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 768878

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate (CID 126339975) is tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate is CC(C)(C)OC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate?
The InChIKey is DMDVKXVEDUJROQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17F5N2O3/c1-13(2,3)26-12(24)23-14(25,15(17,18)16(19,20)21)9-11(22-23)10-7-5-4-6-8-10/h4-8,25H,9H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate?
tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate has a molecular weight of 380.31 g/mol, XLogP of 3.92, 2 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-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 126339975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).