2-(4-bromopyrazol-1-yl)acetic acid

C5H5BrN2O2 — CID 17024755

IUPAC2-(4-bromopyrazol-1-yl)acetic acid
SMILESO=C(O)Cn1cc(Br)cn1
InChIInChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
InChIKeyWRXIKBHQDRMYJJ-UHFFFAOYSA-N
MW205.01 g/mol
LogP0.73
Rot. Bonds2

About 2-(4-bromopyrazol-1-yl)acetic acid

2-(4-bromopyrazol-1-yl)acetic acid (PubChem CID 17024755) has the molecular formula C5H5BrN2O2 and a molecular weight of 205.01 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)acetic acid
PubChem CID17024755
Molecular FormulaC5H5BrN2O2
Molecular Weight205.01 g/mol
Exact Mass203.95
IUPAC Name2-(4-bromopyrazol-1-yl)acetic acid
SMILESO=C(O)Cn1cc(Br)cn1
InChIInChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
InChIKeyWRXIKBHQDRMYJJ-UHFFFAOYSA-N
XLogP0.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)acetic acid?
The IUPAC name of 2-(4-bromopyrazol-1-yl)acetic acid (CID 17024755) is 2-(4-bromopyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)acetic acid is O=C(O)Cn1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)acetic acid?
The InChIKey is WRXIKBHQDRMYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10).
What are the key properties of 2-(4-bromopyrazol-1-yl)acetic acid?
2-(4-bromopyrazol-1-yl)acetic acid has a molecular weight of 205.01 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)acetic acid is sourced from PubChem (CID 17024755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).