2-(3,5-dimethylpyrazol-1-yl)propanoic acid

C8H12N2O2 — CID 5230534

IUPAC2-(3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCc1cc(C)n(C(C)C(=O)O)n1
InChIInChI=1S/C8H12N2O2/c1-5-4-6(2)10(9-5)7(3)8(11)12/h4,7H,1-3H3,(H,11,12)
InChIKeyVLJUREBBXZBMFQ-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.15
Rot. Bonds2

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

2-(3,5-dimethylpyrazol-1-yl)propanoic acid (PubChem CID 5230534) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)propanoic acid
PubChem CID5230534
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)propanoic acid
SMILESCc1cc(C)n(C(C)C(=O)O)n1
InChIInChI=1S/C8H12N2O2/c1-5-4-6(2)10(9-5)7(3)8(11)12/h4,7H,1-3H3,(H,11,12)
InChIKeyVLJUREBBXZBMFQ-UHFFFAOYSA-N
XLogP1.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)propanoic acid?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)propanoic acid (CID 5230534) is 2-(3,5-dimethylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)propanoic acid is Cc1cc(C)n(C(C)C(=O)O)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)propanoic acid?
The InChIKey is VLJUREBBXZBMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-4-6(2)10(9-5)7(3)8(11)12/h4,7H,1-3H3,(H,11,12).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)propanoic acid?
2-(3,5-dimethylpyrazol-1-yl)propanoic acid has a molecular weight of 168.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 5230534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).