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

C15H16F4N2O3 — CID 3275946

IUPACtert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C15H16F4N2O3/c1-13(2,3)24-12(22)21-14(23,15(17,18)19)8-11(20-21)9-4-6-10(16)7-5-9/h4-7,23H,8H2,1-3H3
InChIKeyCDSOBHGLHJLKDP-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.42
Rot. Bonds1

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

tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (PubChem CID 3275946) has the molecular formula C15H16F4N2O3 and a molecular weight of 348.30 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
PubChem CID3275946
Molecular FormulaC15H16F4N2O3
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Nametert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C15H16F4N2O3/c1-13(2,3)24-12(22)21-14(23,15(17,18)19)8-11(20-21)9-4-6-10(16)7-5-9/h4-7,23H,8H2,1-3H3
InChIKeyCDSOBHGLHJLKDP-UHFFFAOYSA-N
XLogP3.42
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate
CID 126339975
tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 39347799
tert-butyl 2-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 40634681
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
2-(3,5-dimethylphenoxy)-1-[(5R)-3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1166345
(2-chlorophenyl)-[3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3723843
tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 5136387
tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 41165217
cyclopropyl-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 817259
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 15999215
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate (CID 3275946) is tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is CC(C)(C)OC(=O)N1N=C(c2ccc(F)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
The InChIKey is CDSOBHGLHJLKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N2O3/c1-13(2,3)24-12(22)21-14(23,15(17,18)19)8-11(20-21)9-4-6-10(16)7-5-9/h4-7,23H,8H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate?
tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate has a molecular weight of 348.30 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate is sourced from PubChem (CID 3275946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).