tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate

C16H26BrN3O2 — CID 178145128

IUPACtert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
SMILESCc1cc(Br)nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C16H26BrN3O2/c1-11-9-13(17)18-20(11)12-7-8-19(16(5,6)10-12)14(21)22-15(2,3)4/h9,12H,7-8,10H2,1-6H3
InChIKeyFKQZOTGEMDHXJF-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.30
Rot. Bonds1

About tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 178145128) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
PubChem CID178145128
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Nametert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate
SMILESCc1cc(Br)nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C16H26BrN3O2/c1-11-9-13(17)18-20(11)12-7-8-19(16(5,6)10-12)14(21)22-15(2,3)4/h9,12H,7-8,10H2,1-6H3
InChIKeyFKQZOTGEMDHXJF-UHFFFAOYSA-N
XLogP4.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[3-(4-fluoro-3-pyridinyl)-4-iodo-5-methylpyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
CID 178145327
tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167266333
tert-butyl 4-[3-[(4R)-4-(hydroxymethyl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166543395
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543652
tert-butyl 4-(9-fluoro-3-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-2-yl)-2,2-dimethylpiperidine-1-carboxylate
CID 178145479
tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265058
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264997
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577
tert-butyl 4-[3-(4,4-diethoxy-2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265121
tert-butyl (7S)-7-methoxy-4-azaspiro[2.4]hept-1-ene-4-carboxylate
CID 146598131
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144669766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate (CID 178145128) is tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate is Cc1cc(Br)nn1C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is FKQZOTGEMDHXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-11-9-13(17)18-20(11)12-7-8-19(16(5,6)10-12)14(21)22-15(2,3)4/h9,12H,7-8,10H2,1-6H3.
What are the key properties of tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 372.31 g/mol, XLogP of 4.30, 1 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)-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 178145128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).