3-(2-ethenylpyrazol-3-yl)butanoic acid

C9H12N2O2 — CID 84768120

IUPAC3-(2-ethenylpyrazol-3-yl)butanoic acid
SMILESC=Cn1nccc1C(C)CC(=O)O
InChIInChI=1S/C9H12N2O2/c1-3-11-8(4-5-10-11)7(2)6-9(12)13/h3-5,7H,1,6H2,2H3,(H,12,13)
InChIKeyIADGYKUYEOQDRK-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.56
Rot. Bonds4

About 3-(2-ethenylpyrazol-3-yl)butanoic acid

3-(2-ethenylpyrazol-3-yl)butanoic acid (PubChem CID 84768120) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(2-ethenylpyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-ethenylpyrazol-3-yl)butanoic acid
PubChem CID84768120
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(2-ethenylpyrazol-3-yl)butanoic acid
SMILESC=Cn1nccc1C(C)CC(=O)O
InChIInChI=1S/C9H12N2O2/c1-3-11-8(4-5-10-11)7(2)6-9(12)13/h3-5,7H,1,6H2,2H3,(H,12,13)
InChIKeyIADGYKUYEOQDRK-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenylpyrazol-3-yl)butanoic acid?
The IUPAC name of 3-(2-ethenylpyrazol-3-yl)butanoic acid (CID 84768120) is 3-(2-ethenylpyrazol-3-yl)butanoic acid.
What is the SMILES notation for 3-(2-ethenylpyrazol-3-yl)butanoic acid?
The canonical SMILES for 3-(2-ethenylpyrazol-3-yl)butanoic acid is C=Cn1nccc1C(C)CC(=O)O.
What is the InChIKey of 3-(2-ethenylpyrazol-3-yl)butanoic acid?
The InChIKey is IADGYKUYEOQDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-11-8(4-5-10-11)7(2)6-9(12)13/h3-5,7H,1,6H2,2H3,(H,12,13).
What are the key properties of 3-(2-ethenylpyrazol-3-yl)butanoic acid?
3-(2-ethenylpyrazol-3-yl)butanoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenylpyrazol-3-yl)butanoic acid is sourced from PubChem (CID 84768120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).