tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate

C15H23BrFN3O2 — CID 169035114

IUPACtert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCc1nn([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)c(C)c1Br
InChIInChI=1S/C15H23BrFN3O2/c1-9-13(16)10(2)20(18-9)12-6-7-19(8-11(12)17)14(21)22-15(3,4)5/h11-12H,6-8H2,1-5H3/t11-,12+/m1/s1
InChIKeyWOFXZEOORAIMBP-NEPJUHHUSA-N
MW376.27 g/mol
LogP3.78
Rot. Bonds1

About tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 169035114) has the molecular formula C15H23BrFN3O2 and a molecular weight of 376.27 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID169035114
Molecular FormulaC15H23BrFN3O2
Molecular Weight376.27 g/mol
Exact Mass375.10
IUPAC Nametert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCc1nn([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)c(C)c1Br
InChIInChI=1S/C15H23BrFN3O2/c1-9-13(16)10(2)20(18-9)12-6-7-19(8-11(12)17)14(21)22-15(3,4)5/h11-12H,6-8H2,1-5H3/t11-,12+/m1/s1
InChIKeyWOFXZEOORAIMBP-NEPJUHHUSA-N
XLogP3.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 154727609
tert-Butyl 3-bromo-2-methyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 129949322
tert-butyl N-[(4-bromo-5-cyano-1-methyl-1H-pyrazol-3-yl)methyl]-N-methylcarbamate
CID 86696997
1-{[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-2-methylpiperidine
CID 2861566
tert-butyl 4-[(4-bromo-5-cyano-2-propyl-2H-pyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 67157731
Tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 67157764
tert-butyl 4-[(4-bromo-5-cyano-2-methyl-2H-pyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 67157790
tert-Butyl 4-(4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 68317862
Tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226605
tert-Butyl 4-(4-bromo-5-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 75464923
tert-butyl N-[[4-bromo-5-cyano-1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 89816423
tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 121373578

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate (CID 169035114) is tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate is Cc1nn([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)c(C)c1Br.
What is the InChIKey of tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is WOFXZEOORAIMBP-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H23BrFN3O2/c1-9-13(16)10(2)20(18-9)12-6-7-19(8-11(12)17)14(21)22-15(3,4)5/h11-12H,6-8H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 376.27 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 169035114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).