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

C15H23F3N2O3 — CID 5136387

IUPACtert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O3/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/h10,22H,4-9H2,1-3H3
InChIKeyNZIYZKGSBGLCME-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.81
Rot. Bonds1

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

tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 5136387) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID5136387
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Nametert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O3/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/h10,22H,4-9H2,1-3H3
InChIKeyNZIYZKGSBGLCME-UHFFFAOYSA-N
XLogP3.81
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.81
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
tert-butyl (5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 768878
tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 41165217
tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3275946
[(5R)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 1364904
tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
CID 126366961
[(5S)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2,5-dichlorophenyl)methanone
CID 27520023
tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate
CID 126339975
[(5R)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylquinolin-4-yl)methanone
CID 1231790
cyclopropyl-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 700997
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297
tert-butyl (4S,5S)-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 57272660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 5136387) is tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CC(C)(C)OC(=O)N1N=C(C2CCCCC2)CC1(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is NZIYZKGSBGLCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O3/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/h10,22H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 5136387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).