diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate

C11H16BrN3O4 — CID 167201572

IUPACdiethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(CCN)c(C(=O)OCC)c1Br
InChIInChI=1S/C11H16BrN3O4/c1-3-18-10(16)8-7(12)9(11(17)19-4-2)15(14-8)6-5-13/h3-6,13H2,1-2H3
InChIKeyHIRFZHPLORNPTD-UHFFFAOYSA-N
MW334.17 g/mol
LogP0.96
Rot. Bonds6

About diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate

diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate (PubChem CID 167201572) has the molecular formula C11H16BrN3O4 and a molecular weight of 334.17 g/mol. Its IUPAC name is diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate
PubChem CID167201572
Molecular FormulaC11H16BrN3O4
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Namediethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(CCN)c(C(=O)OCC)c1Br
InChIInChI=1S/C11H16BrN3O4/c1-3-18-10(16)8-7(12)9(11(17)19-4-2)15(14-8)6-5-13/h3-6,13H2,1-2H3
InChIKeyHIRFZHPLORNPTD-UHFFFAOYSA-N
XLogP0.96
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
ethyl 2-(2-aminoethyl)-5-formyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 155366821
ethyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 68793305
ethyl 5-amino-4-methyl-1-propylpyrazole-3-carboxylate
CID 165463383
ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
CID 24728986
ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103111216
ethyl 1-(2-acetyloxyethyl)-4-bromo-3-(4-fluorophenyl)pyrazole-5-carboxylate
CID 162760567
ethyl 4-amino-5-carbamoyl-1-(2-propoxyethyl)pyrazole-3-carboxylate
CID 70837925
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
ethyl 5-bromo-4-ethyl-1-[(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxylate
CID 164719264

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate (CID 167201572) is diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate is CCOC(=O)c1nn(CCN)c(C(=O)OCC)c1Br.
What is the InChIKey of diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate?
The InChIKey is HIRFZHPLORNPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O4/c1-3-18-10(16)8-7(12)9(11(17)19-4-2)15(14-8)6-5-13/h3-6,13H2,1-2H3.
What are the key properties of diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate?
diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate has a molecular weight of 334.17 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate is sourced from PubChem (CID 167201572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).