3-(1-methylpyrazol-4-yl)butanoic acid

C8H12N2O2 — CID 81009246

IUPAC3-(1-methylpyrazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)c1cnn(C)c1
InChIInChI=1S/C8H12N2O2/c1-6(3-8(11)12)7-4-9-10(2)5-7/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyYJSJARAPVZKFMR-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.00
Rot. Bonds3

About 3-(1-methylpyrazol-4-yl)butanoic acid

3-(1-methylpyrazol-4-yl)butanoic acid (PubChem CID 81009246) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)butanoic acid
PubChem CID81009246
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(1-methylpyrazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)c1cnn(C)c1
InChIInChI=1S/C8H12N2O2/c1-6(3-8(11)12)7-4-9-10(2)5-7/h4-6H,3H2,1-2H3,(H,11,12)
InChIKeyYJSJARAPVZKFMR-UHFFFAOYSA-N
XLogP1.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)butanoic acid?
The IUPAC name of 3-(1-methylpyrazol-4-yl)butanoic acid (CID 81009246) is 3-(1-methylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)butanoic acid is CC(CC(=O)O)c1cnn(C)c1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)butanoic acid?
The InChIKey is YJSJARAPVZKFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(3-8(11)12)7-4-9-10(2)5-7/h4-6H,3H2,1-2H3,(H,11,12).
What are the key properties of 3-(1-methylpyrazol-4-yl)butanoic acid?
3-(1-methylpyrazol-4-yl)butanoic acid has a molecular weight of 168.20 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 81009246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).