3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid

C13H20N2O3 — CID 64773304

IUPAC3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid
SMILESCC(C)n1ccc(CC2(C(=O)O)CCCOC2)n1
InChIInChI=1S/C13H20N2O3/c1-10(2)15-6-4-11(14-15)8-13(12(16)17)5-3-7-18-9-13/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17)
InChIKeyHXIHTDDSOVQZDF-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds4

About 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid

3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid (PubChem CID 64773304) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid
PubChem CID64773304
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid
SMILESCC(C)n1ccc(CC2(C(=O)O)CCCOC2)n1
InChIInChI=1S/C13H20N2O3/c1-10(2)15-6-4-11(14-15)8-13(12(16)17)5-3-7-18-9-13/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17)
InChIKeyHXIHTDDSOVQZDF-UHFFFAOYSA-N
XLogP1.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid (CID 64773304) is 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid is CC(C)n1ccc(CC2(C(=O)O)CCCOC2)n1.
What is the InChIKey of 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid?
The InChIKey is HXIHTDDSOVQZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)15-6-4-11(14-15)8-13(12(16)17)5-3-7-18-9-13/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid?
3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 64773304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).