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

C9H14N2O2 — CID 3159017

IUPAC3-(3,5-dimethylpyrazol-1-yl)butanoic acid
SMILESCc1cc(C)n(C(C)CC(=O)O)n1
InChIInChI=1S/C9H14N2O2/c1-6-4-7(2)11(10-6)8(3)5-9(12)13/h4,8H,5H2,1-3H3,(H,12,13)
InChIKeyGYVAKPNKPFFABF-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.54
Rot. Bonds3

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

3-(3,5-dimethylpyrazol-1-yl)butanoic acid (PubChem CID 3159017) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)butanoic acid
PubChem CID3159017
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)butanoic acid
SMILESCc1cc(C)n(C(C)CC(=O)O)n1
InChIInChI=1S/C9H14N2O2/c1-6-4-7(2)11(10-6)8(3)5-9(12)13/h4,8H,5H2,1-3H3,(H,12,13)
InChIKeyGYVAKPNKPFFABF-UHFFFAOYSA-N
XLogP1.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,5-dimethylpyrazol-1-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)butanoic acid?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)butanoic acid (CID 3159017) is 3-(3,5-dimethylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)butanoic acid is Cc1cc(C)n(C(C)CC(=O)O)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)butanoic acid?
The InChIKey is GYVAKPNKPFFABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6-4-7(2)11(10-6)8(3)5-9(12)13/h4,8H,5H2,1-3H3,(H,12,13).
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)butanoic acid?
3-(3,5-dimethylpyrazol-1-yl)butanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 3159017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).