tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate

C13H22BrN3O2 — CID 83226584

IUPACtert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate
SMILESCCc1nn(C)c(CC(N)C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C13H22BrN3O2/c1-6-9-11(14)10(17(5)16-9)7-8(15)12(18)19-13(2,3)4/h8H,6-7,15H2,1-5H3
InChIKeyRQMHICVWWRJABK-UHFFFAOYSA-N
MW332.24 g/mol
LogP1.96
Rot. Bonds4

About tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate

tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate (PubChem CID 83226584) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate
PubChem CID83226584
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Nametert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate
SMILESCCc1nn(C)c(CC(N)C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C13H22BrN3O2/c1-6-9-11(14)10(17(5)16-9)7-8(15)12(18)19-13(2,3)4/h8H,6-7,15H2,1-5H3
InChIKeyRQMHICVWWRJABK-UHFFFAOYSA-N
XLogP1.96
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate (CID 83226584) is tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate is CCc1nn(C)c(CC(N)C(=O)OC(C)(C)C)c1Br.
What is the InChIKey of tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate?
The InChIKey is RQMHICVWWRJABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-6-9-11(14)10(17(5)16-9)7-8(15)12(18)19-13(2,3)4/h8H,6-7,15H2,1-5H3.
What are the key properties of tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate?
tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate has a molecular weight of 332.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)propanoate is sourced from PubChem (CID 83226584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).