tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate

C13H21BrN4O2 — CID 155194633

IUPACtert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Br)c(N)n2)CC1
InChIInChI=1S/C13H21BrN4O2/c1-13(2,3)20-12(19)17-6-4-9(5-7-17)18-8-10(14)11(15)16-18/h8-9H,4-7H2,1-3H3,(H2,15,16)
InChIKeyCWGXDZAOTKXHJZ-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.80
Rot. Bonds1

About tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 155194633) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
PubChem CID155194633
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Nametert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Br)c(N)n2)CC1
InChIInChI=1S/C13H21BrN4O2/c1-13(2,3)20-12(19)17-6-4-9(5-7-17)18-8-10(14)11(15)16-18/h8-9H,4-7H2,1-3H3,(H2,15,16)
InChIKeyCWGXDZAOTKXHJZ-UHFFFAOYSA-N
XLogP2.80
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
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tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
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tert-butyl 4-[4-(5-aminopyrazin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate
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1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
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tert-butyl 4-(5-amino-6-propan-2-yloxyindazol-2-yl)piperidine-1-carboxylate
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tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
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tert-butyl 4-(4-formyltriazol-1-yl)piperidine-1-carboxylate
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tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823
3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate (CID 155194633) is tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Br)c(N)n2)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is CWGXDZAOTKXHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-13(2,3)20-12(19)17-6-4-9(5-7-17)18-8-10(14)11(15)16-18/h8-9H,4-7H2,1-3H3,(H2,15,16).
What are the key properties of tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 345.24 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 155194633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).