3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid

C11H16N2O4 — CID 25323871

IUPAC3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1CCC(=O)O
InChIInChI=1S/C11H16N2O4/c1-7-9(3-4-10(14)15)8(2)13(12-7)6-5-11(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySAZRWEUPTPCRPX-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.99
Rot. Bonds6

About 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 25323871) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID25323871
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c(C)c1CCC(=O)O
InChIInChI=1S/C11H16N2O4/c1-7-9(3-4-10(14)15)8(2)13(12-7)6-5-11(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySAZRWEUPTPCRPX-UHFFFAOYSA-N
XLogP0.99
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 25323871) is 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(CCC(=O)O)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is SAZRWEUPTPCRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7-9(3-4-10(14)15)8(2)13(12-7)6-5-11(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethyl)-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 25323871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).