4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid

C11H16N2O3 — CID 96797414

IUPAC4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCOCC2)nn1C
InChIInChI=1S/C11H16N2O3/c1-8-7-9(12-13(8)2)11(10(14)15)3-5-16-6-4-11/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyJHJOKETUXWIYET-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.86
Rot. Bonds2

About 4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid

4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid (PubChem CID 96797414) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid
PubChem CID96797414
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCOCC2)nn1C
InChIInChI=1S/C11H16N2O3/c1-8-7-9(12-13(8)2)11(10(14)15)3-5-16-6-4-11/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyJHJOKETUXWIYET-UHFFFAOYSA-N
XLogP0.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid (CID 96797414) is 4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid is Cc1cc(C2(C(=O)O)CCOCC2)nn1C.
What is the InChIKey of 4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid?
The InChIKey is JHJOKETUXWIYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-7-9(12-13(8)2)11(10(14)15)3-5-16-6-4-11/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid?
4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyrazol-3-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 96797414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).