4-bromo-1H-pyrazole-5-carboxylic acid

C4H3BrN2O2 — CID 1242246

IUPAC4-bromo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1Br
InChIInChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
InChIKeyQISOBCMNUJQOJU-UHFFFAOYSA-N
MW190.98 g/mol
LogP0.87
Rot. Bonds1

About 4-bromo-1H-pyrazole-5-carboxylic acid

4-bromo-1H-pyrazole-5-carboxylic acid (PubChem CID 1242246) has the molecular formula C4H3BrN2O2 and a molecular weight of 190.98 g/mol. Its IUPAC name is 4-bromo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1H-pyrazole-5-carboxylic acid
PubChem CID1242246
Molecular FormulaC4H3BrN2O2
Molecular Weight190.98 g/mol
Exact Mass189.94
IUPAC Name4-bromo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1Br
InChIInChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
InChIKeyQISOBCMNUJQOJU-UHFFFAOYSA-N
XLogP0.87
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.98
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1H-pyrazole-5-carboxylic acid (CID 1242246) is 4-bromo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-1H-pyrazole-5-carboxylic acid?
The InChIKey is QISOBCMNUJQOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9).
What are the key properties of 4-bromo-1H-pyrazole-5-carboxylic acid?
4-bromo-1H-pyrazole-5-carboxylic acid has a molecular weight of 190.98 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 1242246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).