2-(5-bromo-1H-pyrazol-4-yl)acetic acid

C5H5BrN2O2 — CID 83852159

IUPAC2-(5-bromo-1H-pyrazol-4-yl)acetic acid
SMILESO=C(O)Cc1cn[nH]c1Br
InChIInChI=1S/C5H5BrN2O2/c6-5-3(1-4(9)10)2-7-8-5/h2H,1H2,(H,7,8)(H,9,10)
InChIKeyHZXQKAZYMBYXLB-UHFFFAOYSA-N
MW205.01 g/mol
LogP0.80
Rot. Bonds2

About 2-(5-bromo-1H-pyrazol-4-yl)acetic acid

2-(5-bromo-1H-pyrazol-4-yl)acetic acid (PubChem CID 83852159) has the molecular formula C5H5BrN2O2 and a molecular weight of 205.01 g/mol. Its IUPAC name is 2-(5-bromo-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-1H-pyrazol-4-yl)acetic acid
PubChem CID83852159
Molecular FormulaC5H5BrN2O2
Molecular Weight205.01 g/mol
Exact Mass203.95
IUPAC Name2-(5-bromo-1H-pyrazol-4-yl)acetic acid
SMILESO=C(O)Cc1cn[nH]c1Br
InChIInChI=1S/C5H5BrN2O2/c6-5-3(1-4(9)10)2-7-8-5/h2H,1H2,(H,7,8)(H,9,10)
InChIKeyHZXQKAZYMBYXLB-UHFFFAOYSA-N
XLogP0.80
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-(5-bromo-1H-pyrazol-4-yl)acetic acid (CID 83852159) is 2-(5-bromo-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-1H-pyrazol-4-yl)acetic acid is O=C(O)Cc1cn[nH]c1Br.
What is the InChIKey of 2-(5-bromo-1H-pyrazol-4-yl)acetic acid?
The InChIKey is HZXQKAZYMBYXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2/c6-5-3(1-4(9)10)2-7-8-5/h2H,1H2,(H,7,8)(H,9,10).
What are the key properties of 2-(5-bromo-1H-pyrazol-4-yl)acetic acid?
2-(5-bromo-1H-pyrazol-4-yl)acetic acid has a molecular weight of 205.01 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 83852159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).