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

C13H20N2O3 — CID 114533828

IUPAC2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid
SMILESCC(C)n1ccc(CC2(C(=O)O)CCOC2C)n1
InChIInChI=1S/C13H20N2O3/c1-9(2)15-6-4-11(14-15)8-13(12(16)17)5-7-18-10(13)3/h4,6,9-10H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyJUQHIPUUWNRHRZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds4

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

2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid (PubChem CID 114533828) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid
PubChem CID114533828
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid
SMILESCC(C)n1ccc(CC2(C(=O)O)CCOC2C)n1
InChIInChI=1S/C13H20N2O3/c1-9(2)15-6-4-11(14-15)8-13(12(16)17)5-7-18-10(13)3/h4,6,9-10H,5,7-8H2,1-3H3,(H,16,17)
InChIKeyJUQHIPUUWNRHRZ-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 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid (CID 114533828) is 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid is CC(C)n1ccc(CC2(C(=O)O)CCOC2C)n1.
What is the InChIKey of 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid?
The InChIKey is JUQHIPUUWNRHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)15-6-4-11(14-15)8-13(12(16)17)5-7-18-10(13)3/h4,6,9-10H,5,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid?
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-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 2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 114533828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).