1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid

C13H18N2O4 — CID 79893701

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C13H18N2O4/c16-12(17)10-8-14-15(9-10)11-1-4-19-13(7-11)2-5-18-6-3-13/h8-9,11H,1-7H2,(H,16,17)
InChIKeyOHTUJIWVBBKKLI-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.48
Rot. Bonds2

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid

1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid (PubChem CID 79893701) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
PubChem CID79893701
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C13H18N2O4/c16-12(17)10-8-14-15(9-10)11-1-4-19-13(7-11)2-5-18-6-3-13/h8-9,11H,1-7H2,(H,16,17)
InChIKeyOHTUJIWVBBKKLI-UHFFFAOYSA-N
XLogP1.48
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid (CID 79893701) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCOC3(CCOCC3)C2)c1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid?
The InChIKey is OHTUJIWVBBKKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-12(17)10-8-14-15(9-10)11-1-4-19-13(7-11)2-5-18-6-3-13/h8-9,11H,1-7H2,(H,16,17).
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 79893701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).