4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid

C13H19N3O4 — CID 66222682

IUPAC4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-7-9(8(2)16(3)15-7)4-12(17)14-11-6-20-5-10(11)13(18)19/h10-11H,4-6H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyYLUOCZTWHVWNMN-UHFFFAOYSA-N
MW281.31 g/mol
LogP-0.20
Rot. Bonds4

About 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid

4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid (PubChem CID 66222682) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid
PubChem CID66222682
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-7-9(8(2)16(3)15-7)4-12(17)14-11-6-20-5-10(11)13(18)19/h10-11H,4-6H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyYLUOCZTWHVWNMN-UHFFFAOYSA-N
XLogP-0.20
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid (CID 66222682) is 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid is Cc1nn(C)c(C)c1CC(=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid?
The InChIKey is YLUOCZTWHVWNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-7-9(8(2)16(3)15-7)4-12(17)14-11-6-20-5-10(11)13(18)19/h10-11H,4-6H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid?
4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66222682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).