tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate

C14H22BrN3O2 — CID 58293746

IUPACtert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIInChI=1S/C14H22BrN3O2/c1-10-12(15)9-18(16-10)11-5-7-17(8-6-11)13(19)20-14(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyAJSSJSOFUNJLOX-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.53
Rot. Bonds1

About tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 58293746) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID58293746
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Nametert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIInChI=1S/C14H22BrN3O2/c1-10-12(15)9-18(16-10)11-5-7-17(8-6-11)13(19)20-14(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyAJSSJSOFUNJLOX-UHFFFAOYSA-N
XLogP3.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 4-(4-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 45480278
tert-butyl 4-(3-bromo-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 68523095
3-Bromo-6,7-dihydro-4H-pyrazolo(1,5-a)pyrazine-5-carboxylic acid tert-butyl ester
CID 72212688
tert-butyl N-((4-bromo-1-methyl-1H-pyrazol-5-yl)methyl)carbamate
CID 125511659
tert-butyl 3-bromo-6-methyl-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-5-carboxylate
CID 130794219
tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 99606833
4-[4-Bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 67027171
tert-Butyl 4-(4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 68317862
tert-Butyl 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 71226536
tert-Butyl 4-(4-bromo-5-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 75464923
Tert-butyl 3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 141246124
tert-butyl (3S,4S)-3-fluoro-4-(4-iodo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 146567959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate (CID 58293746) is tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1Br.
What is the InChIKey of tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is AJSSJSOFUNJLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-10-12(15)9-18(16-10)11-5-7-17(8-6-11)13(19)20-14(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 344.25 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-3-methylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58293746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).