3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid

C7H9BrN2O2 — CID 19622634

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid
SMILESCn1ncc(Br)c1CCC(=O)O
InChIInChI=1S/C7H9BrN2O2/c1-10-6(2-3-7(11)12)5(8)4-9-10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyITPODSSMTQHXQB-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.20
Rot. Bonds3

About 3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid

3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid (PubChem CID 19622634) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid
PubChem CID19622634
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid
SMILESCn1ncc(Br)c1CCC(=O)O
InChIInChI=1S/C7H9BrN2O2/c1-10-6(2-3-7(11)12)5(8)4-9-10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyITPODSSMTQHXQB-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid (CID 19622634) is 3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid is Cn1ncc(Br)c1CCC(=O)O.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid?
The InChIKey is ITPODSSMTQHXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-10-6(2-3-7(11)12)5(8)4-9-10/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid?
3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid has a molecular weight of 233.06 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid is sourced from PubChem (CID 19622634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).