(5-amino-4-bromo-1H-pyrazol-3-yl) acetate

C5H6BrN3O2 — CID 174780000

IUPAC(5-amino-4-bromo-1H-pyrazol-3-yl) acetate
SMILESCC(=O)Oc1n[nH]c(N)c1Br
InChIInChI=1S/C5H6BrN3O2/c1-2(10)11-5-3(6)4(7)8-9-5/h1H3,(H3,7,8,9)
InChIKeyZMAAGSKSBGPWGL-UHFFFAOYSA-N
MW220.03 g/mol
LogP0.68
Rot. Bonds1

About (5-amino-4-bromo-1H-pyrazol-3-yl) acetate

(5-amino-4-bromo-1H-pyrazol-3-yl) acetate (PubChem CID 174780000) has the molecular formula C5H6BrN3O2 and a molecular weight of 220.03 g/mol. Its IUPAC name is (5-amino-4-bromo-1H-pyrazol-3-yl) acetate.

Molecular Properties

Compound Name(5-amino-4-bromo-1H-pyrazol-3-yl) acetate
PubChem CID174780000
Molecular FormulaC5H6BrN3O2
Molecular Weight220.03 g/mol
Exact Mass218.96
IUPAC Name(5-amino-4-bromo-1H-pyrazol-3-yl) acetate
SMILESCC(=O)Oc1n[nH]c(N)c1Br
InChIInChI=1S/C5H6BrN3O2/c1-2(10)11-5-3(6)4(7)8-9-5/h1H3,(H3,7,8,9)
InChIKeyZMAAGSKSBGPWGL-UHFFFAOYSA-N
XLogP0.68
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-amino-4-bromo-1H-pyrazol-3-yl) acetate?
The IUPAC name of (5-amino-4-bromo-1H-pyrazol-3-yl) acetate (CID 174780000) is (5-amino-4-bromo-1H-pyrazol-3-yl) acetate.
What is the SMILES notation for (5-amino-4-bromo-1H-pyrazol-3-yl) acetate?
The canonical SMILES for (5-amino-4-bromo-1H-pyrazol-3-yl) acetate is CC(=O)Oc1n[nH]c(N)c1Br.
What is the InChIKey of (5-amino-4-bromo-1H-pyrazol-3-yl) acetate?
The InChIKey is ZMAAGSKSBGPWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O2/c1-2(10)11-5-3(6)4(7)8-9-5/h1H3,(H3,7,8,9).
What are the key properties of (5-amino-4-bromo-1H-pyrazol-3-yl) acetate?
(5-amino-4-bromo-1H-pyrazol-3-yl) acetate has a molecular weight of 220.03 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-bromo-1H-pyrazol-3-yl) acetate is sourced from PubChem (CID 174780000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).