4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid

C13H19N3O4 — CID 115291376

IUPAC4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid
SMILESCc1nn(C)c(C)c1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H19N3O4/c1-8-10(9(2)16(3)15-8)11(17)14-13(12(18)19)4-6-20-7-5-13/h4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeySLXXYSIVFCBFQJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.40
Rot. Bonds3

About 4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid

4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid (PubChem CID 115291376) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid
PubChem CID115291376
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid
SMILESCc1nn(C)c(C)c1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H19N3O4/c1-8-10(9(2)16(3)15-8)11(17)14-13(12(18)19)4-6-20-7-5-13/h4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeySLXXYSIVFCBFQJ-UHFFFAOYSA-N
XLogP0.40
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid (CID 115291376) is 4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid is Cc1nn(C)c(C)c1C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid?
The InChIKey is SLXXYSIVFCBFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8-10(9(2)16(3)15-8)11(17)14-13(12(18)19)4-6-20-7-5-13/h4-7H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid?
4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).