2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid

C9H14N2O2 — CID 23005838

IUPAC2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
SMILESCc1nn(C)c(C)c1C(C)C(=O)O
InChIInChI=1S/C9H14N2O2/c1-5(9(12)13)8-6(2)10-11(4)7(8)3/h5H,1-4H3,(H,12,13)
InChIKeyUBOCNRCAXLMAIU-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.23
Rot. Bonds2

About 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid

2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid (PubChem CID 23005838) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
PubChem CID23005838
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
SMILESCc1nn(C)c(C)c1C(C)C(=O)O
InChIInChI=1S/C9H14N2O2/c1-5(9(12)13)8-6(2)10-11(4)7(8)3/h5H,1-4H3,(H,12,13)
InChIKeyUBOCNRCAXLMAIU-UHFFFAOYSA-N
XLogP1.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,3,5-trimethylpyrazol-4-yl)propanoic 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 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
The IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid (CID 23005838) is 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid is Cc1nn(C)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
The InChIKey is UBOCNRCAXLMAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(9(12)13)8-6(2)10-11(4)7(8)3/h5H,1-4H3,(H,12,13).
What are the key properties of 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid?
2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-trimethylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 23005838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).