3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid

C9H13BrN2O2 — CID 2984479

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid
SMILESCc1nn(C(C)CC(=O)O)c(C)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-5(4-8(13)14)12-7(3)9(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKeyFUQXNUHEEQWCAN-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.30
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid

3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid (PubChem CID 2984479) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid
PubChem CID2984479
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid
SMILESCc1nn(C(C)CC(=O)O)c(C)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-5(4-8(13)14)12-7(3)9(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKeyFUQXNUHEEQWCAN-UHFFFAOYSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid (CID 2984479) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid is Cc1nn(C(C)CC(=O)O)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid?
The InChIKey is FUQXNUHEEQWCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-5(4-8(13)14)12-7(3)9(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid has a molecular weight of 261.12 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 2984479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).