3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid

C14H17N3O4 — CID 64527897

IUPAC3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N2C(=O)CC3(CCCCC3)CC2=O)n[nH]1
InChIInChI=1S/C14H17N3O4/c18-11-7-14(4-2-1-3-5-14)8-12(19)17(11)10-6-9(13(20)21)15-16-10/h6H,1-5,7-8H2,(H,15,16)(H,20,21)
InChIKeyHYNRQAWGVUPHTH-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.71
Rot. Bonds2

About 3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid

3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 64527897) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID64527897
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N2C(=O)CC3(CCCCC3)CC2=O)n[nH]1
InChIInChI=1S/C14H17N3O4/c18-11-7-14(4-2-1-3-5-14)8-12(19)17(11)10-6-9(13(20)21)15-16-10/h6H,1-5,7-8H2,(H,15,16)(H,20,21)
InChIKeyHYNRQAWGVUPHTH-UHFFFAOYSA-N
XLogP1.71
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid (CID 64527897) is 3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(N2C(=O)CC3(CCCCC3)CC2=O)n[nH]1.
What is the InChIKey of 3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is HYNRQAWGVUPHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-11-7-14(4-2-1-3-5-14)8-12(19)17(11)10-6-9(13(20)21)15-16-10/h6H,1-5,7-8H2,(H,15,16)(H,20,21).
What are the key properties of 3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid?
3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-3-azaspiro[5.5]undecan-3-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64527897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).