tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate

C11H18BrN3O2 — CID 155286322

IUPACtert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate
SMILESCn1nc(CCNC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C11H18BrN3O2/c1-11(2,3)17-10(16)13-6-5-8-7-9(12)15(4)14-8/h7H,5-6H2,1-4H3,(H,13,16)
InChIKeyZOCKYMZVRAMFGH-UHFFFAOYSA-N
MW304.19 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate

tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate (PubChem CID 155286322) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate
PubChem CID155286322
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Nametert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate
SMILESCn1nc(CCNC(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C11H18BrN3O2/c1-11(2,3)17-10(16)13-6-5-8-7-9(12)15(4)14-8/h7H,5-6H2,1-4H3,(H,13,16)
InChIKeyZOCKYMZVRAMFGH-UHFFFAOYSA-N
XLogP2.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[5-(2-hydroxyethyl)-1-methylpyrazol-3-yl]ethyl]carbamate
CID 175661258
2-(5-bromo-1-methylpyrazol-3-yl)ethylcarbamic acid
CID 155128520
[1-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-5-yl] trifluoromethanesulfonate
CID 146160675
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-1-carboxylate
CID 819122
tert-butyl N-[2-(1-formylpyrazol-3-yl)ethyl]carbamate
CID 91450229
tert-butyl N-[2-(4-bromo-3,5-dimethylphenyl)ethyl]carbamate
CID 86697210
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]carbamate
CID 46941832
tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate
CID 177322011
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
tert-butyl N-[2-(3-bromonaphthalen-2-yl)ethyl]carbamate
CID 142472839

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate (CID 155286322) is tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate is Cn1nc(CCNC(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate?
The InChIKey is ZOCKYMZVRAMFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-11(2,3)17-10(16)13-6-5-8-7-9(12)15(4)14-8/h7H,5-6H2,1-4H3,(H,13,16).
What are the key properties of tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate?
tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate has a molecular weight of 304.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate is sourced from PubChem (CID 155286322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).