4-bromopyrazole-1-carboxylic acid

C4H3BrN2O2 — CID 67450538

IUPAC4-bromopyrazole-1-carboxylic acid
SMILESO=C(O)n1cc(Br)cn1
InChIInChI=1S/C4H3BrN2O2/c5-3-1-6-7(2-3)4(8)9/h1-2H,(H,8,9)
InChIKeyNKEUGYABOXKOCM-UHFFFAOYSA-N
MW190.98 g/mol
LogP1.17
Rot. Bonds

About 4-bromopyrazole-1-carboxylic acid

4-bromopyrazole-1-carboxylic acid (PubChem CID 67450538) has the molecular formula C4H3BrN2O2 and a molecular weight of 190.98 g/mol. Its IUPAC name is 4-bromopyrazole-1-carboxylic acid.

Molecular Properties

Compound Name4-bromopyrazole-1-carboxylic acid
PubChem CID67450538
Molecular FormulaC4H3BrN2O2
Molecular Weight190.98 g/mol
Exact Mass189.94
IUPAC Name4-bromopyrazole-1-carboxylic acid
SMILESO=C(O)n1cc(Br)cn1
InChIInChI=1S/C4H3BrN2O2/c5-3-1-6-7(2-3)4(8)9/h1-2H,(H,8,9)
InChIKeyNKEUGYABOXKOCM-UHFFFAOYSA-N
XLogP1.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.98
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromopyrazole-1-carboxylic acid?
The IUPAC name of 4-bromopyrazole-1-carboxylic acid (CID 67450538) is 4-bromopyrazole-1-carboxylic acid.
What is the SMILES notation for 4-bromopyrazole-1-carboxylic acid?
The canonical SMILES for 4-bromopyrazole-1-carboxylic acid is O=C(O)n1cc(Br)cn1.
What is the InChIKey of 4-bromopyrazole-1-carboxylic acid?
The InChIKey is NKEUGYABOXKOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN2O2/c5-3-1-6-7(2-3)4(8)9/h1-2H,(H,8,9).
What are the key properties of 4-bromopyrazole-1-carboxylic acid?
4-bromopyrazole-1-carboxylic acid has a molecular weight of 190.98 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyrazole-1-carboxylic acid is sourced from PubChem (CID 67450538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).