2-(1,4-dimethylpyrazol-3-yl)propanoic acid

C8H12N2O2 — CID 67530090

IUPAC2-(1,4-dimethylpyrazol-3-yl)propanoic acid
SMILESCc1cn(C)nc1C(C)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-5-4-10(3)9-7(5)6(2)8(11)12/h4,6H,1-3H3,(H,11,12)
InChIKeyDOGLUYASCGEEED-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.92
Rot. Bonds2

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

2-(1,4-dimethylpyrazol-3-yl)propanoic acid (PubChem CID 67530090) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(1,4-dimethylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,4-dimethylpyrazol-3-yl)propanoic acid
PubChem CID67530090
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-(1,4-dimethylpyrazol-3-yl)propanoic acid
SMILESCc1cn(C)nc1C(C)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-5-4-10(3)9-7(5)6(2)8(11)12/h4,6H,1-3H3,(H,11,12)
InChIKeyDOGLUYASCGEEED-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dimethylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-(1,4-dimethylpyrazol-3-yl)propanoic acid (CID 67530090) is 2-(1,4-dimethylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-(1,4-dimethylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-(1,4-dimethylpyrazol-3-yl)propanoic acid is Cc1cn(C)nc1C(C)C(=O)O.
What is the InChIKey of 2-(1,4-dimethylpyrazol-3-yl)propanoic acid?
The InChIKey is DOGLUYASCGEEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5-4-10(3)9-7(5)6(2)8(11)12/h4,6H,1-3H3,(H,11,12).
What are the key properties of 2-(1,4-dimethylpyrazol-3-yl)propanoic acid?
2-(1,4-dimethylpyrazol-3-yl)propanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dimethylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 67530090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).