3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid

C14H21N3O4 — CID 64888232

IUPAC3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C14H21N3O4/c1-9-11(10(2)17(3)16-9)4-5-12(18)15-14(13(19)20)6-7-21-8-14/h4-8H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyYYAKKJKKZPHQKQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.33
Rot. Bonds5

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

3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid (PubChem CID 64888232) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid
PubChem CID64888232
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CCC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C14H21N3O4/c1-9-11(10(2)17(3)16-9)4-5-12(18)15-14(13(19)20)6-7-21-8-14/h4-8H2,1-3H3,(H,15,18)(H,19,20)
InChIKeyYYAKKJKKZPHQKQ-UHFFFAOYSA-N
XLogP0.33
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxan-4-yl]acetic acid
CID 119215224
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544534
4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid
CID 115291376
3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]oxolane-3-carboxylic acid
CID 64888306
3-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]oxolane-3-carboxamide
CID 79236838
3-[[2-(2,6-dimethylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 120688786
N-[(3S,4R)-3-hydroxyoxan-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 91785336
N-(3-methylbutan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 47141857
1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 119125103
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890387
N-[(2R)-2-hydroxypropyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 83031321

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid (CID 64888232) is 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid is Cc1nn(C)c(C)c1CCC(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid?
The InChIKey is YYAKKJKKZPHQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9-11(10(2)17(3)16-9)4-5-12(18)15-14(13(19)20)6-7-21-8-14/h4-8H2,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid?
3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64888232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).