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

C13H21F3N2O3 — CID 41165217

IUPACtert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCCCC1=NN(C(=O)OC(C)(C)C)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-5-6-7-9-8-12(20,13(14,15)16)18(17-9)10(19)21-11(2,3)4/h20H,5-8H2,1-4H3/t12-/m1/s1
InChIKeyXHVSSBRSGMGNPB-GFCCVEGCSA-N
MW310.32 g/mol
LogP3.42
Rot. Bonds3

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

tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 41165217) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID41165217
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nametert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCCCCC1=NN(C(=O)OC(C)(C)C)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-5-6-7-9-8-12(20,13(14,15)16)18(17-9)10(19)21-11(2,3)4/h20H,5-8H2,1-4H3/t12-/m1/s1
InChIKeyXHVSSBRSGMGNPB-GFCCVEGCSA-N
XLogP3.42
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3147027
ethyl 3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 598275
tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 768878
1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3123679
methyl 3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3152031
tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 5136387
[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 39388505
[(5R)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 26477096
tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3275946
ethyl 5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 4620847
(4-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7317497
[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 7284964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 41165217) is tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CCCCC1=NN(C(=O)OC(C)(C)C)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is XHVSSBRSGMGNPB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-5-6-7-9-8-12(20,13(14,15)16)18(17-9)10(19)21-11(2,3)4/h20H,5-8H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 41165217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).