tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate

C15H23BrFN3O2 — CID 178043051

IUPACtert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCc1cc(Br)nn1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H23BrFN3O2/c1-11-9-12(16)18-20(11)10-15(17)5-7-19(8-6-15)13(21)22-14(2,3)4/h9H,5-8,10H2,1-4H3
InChIKeyHFKODHSKKUFZOB-UHFFFAOYSA-N
MW376.27 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 178043051) has the molecular formula C15H23BrFN3O2 and a molecular weight of 376.27 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID178043051
Molecular FormulaC15H23BrFN3O2
Molecular Weight376.27 g/mol
Exact Mass375.10
IUPAC Nametert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
SMILESCc1cc(Br)nn1CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H23BrFN3O2/c1-11-9-12(16)18-20(11)10-15(17)5-7-19(8-6-15)13(21)22-14(2,3)4/h9H,5-8,10H2,1-4H3
InChIKeyHFKODHSKKUFZOB-UHFFFAOYSA-N
XLogP3.69
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-bromo-6,7-dihydropyrazolo[1,5-A]pyrazine-5(4H)-carboxylate
CID 71090280
Tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226605
Tert-butyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 144510726
Tert-butyl 4-(3-bromo-5-fluoropyrazol-1-yl)piperidine-1-carboxylate
CID 163425669
Tert-butyl 2-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 168844056
Tert-butyl 2-[[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 168844423
tert-butyl (3S,4R)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035104
tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035114
tert-butyl (3R,4R)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035117
tert-butyl (3S,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035118
Tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169697357
Tert-butyl 4-[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 178042967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate (CID 178043051) is tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate is Cc1cc(Br)nn1CC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is HFKODHSKKUFZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3O2/c1-11-9-12(16)18-20(11)10-15(17)5-7-19(8-6-15)13(21)22-14(2,3)4/h9H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 376.27 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromo-5-methylpyrazol-1-yl)methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 178043051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).