tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate

C14H22BrN3O2 — CID 156512483

IUPACtert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1cc(Br)nn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22BrN3O2/c1-10-9-12(15)16-18(10)11-5-7-17(8-6-11)13(19)20-14(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyNVNUOGQXXVCWSA-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.53
Rot. Bonds1

About tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 156512483) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID156512483
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Nametert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCc1cc(Br)nn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22BrN3O2/c1-10-9-12(15)16-18(10)11-5-7-17(8-6-11)13(19)20-14(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyNVNUOGQXXVCWSA-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 2-bromo-6,7-dihydropyrazolo[1,5-A]pyrazine-5(4H)-carboxylate
CID 71090280
tert-butyl ((5-bromo-1-methyl-1H-pyrazol-3-yl)methyl)carbamate
CID 155641229
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 4-(4-bromo-5-methylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
CID 168080479
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate (CID 156512483) is tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate is Cc1cc(Br)nn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is NVNUOGQXXVCWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-10-9-12(15)16-18(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-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-bromo-5-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-(3-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 156512483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).