3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C10H13N3O3 — CID 3235716

IUPAC3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCCn1cc(C2=NOC(C(=O)O)C2)c(C)n1
InChIInChI=1S/C10H13N3O3/c1-3-13-5-7(6(2)11-13)8-4-9(10(14)15)16-12-8/h5,9H,3-4H2,1-2H3,(H,14,15)
InChIKeyLYRJXIFYUNHGKG-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.79
Rot. Bonds3

About 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 3235716) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID3235716
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCCn1cc(C2=NOC(C(=O)O)C2)c(C)n1
InChIInChI=1S/C10H13N3O3/c1-3-13-5-7(6(2)11-13)8-4-9(10(14)15)16-12-8/h5,9H,3-4H2,1-2H3,(H,14,15)
InChIKeyLYRJXIFYUNHGKG-UHFFFAOYSA-N
XLogP0.79
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 3235716) is 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is CCn1cc(C2=NOC(C(=O)O)C2)c(C)n1.
What is the InChIKey of 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is LYRJXIFYUNHGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-3-13-5-7(6(2)11-13)8-4-9(10(14)15)16-12-8/h5,9H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 3235716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).