3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid

C7H9BrN2O2 — CID 16640639

IUPAC3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cn1cc(Br)cn1)C(=O)O
InChIInChI=1S/C7H9BrN2O2/c1-5(7(11)12)3-10-4-6(8)2-9-10/h2,4-5H,3H2,1H3,(H,11,12)
InChIKeyBDLOXYQKJPRPLS-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.37
Rot. Bonds3

About 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid

3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid (PubChem CID 16640639) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid
PubChem CID16640639
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cn1cc(Br)cn1)C(=O)O
InChIInChI=1S/C7H9BrN2O2/c1-5(7(11)12)3-10-4-6(8)2-9-10/h2,4-5H,3H2,1H3,(H,11,12)
InChIKeyBDLOXYQKJPRPLS-UHFFFAOYSA-N
XLogP1.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid (CID 16640639) is 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid is CC(Cn1cc(Br)cn1)C(=O)O.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is BDLOXYQKJPRPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-5(7(11)12)3-10-4-6(8)2-9-10/h2,4-5H,3H2,1H3,(H,11,12).
What are the key properties of 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid?
3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 233.06 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 16640639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).