4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid

C11H15N3O2 — CID 136775790

IUPAC4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C11H15N3O2/c15-11(16)8-5-10-12-6-7-3-1-2-4-9(7)14(10)13-8/h5,7,9,12H,1-4,6H2,(H,15,16)
InChIKeyUXOIGGUOZOKJHL-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.74
Rot. Bonds1

About 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid

4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid (PubChem CID 136775790) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid
PubChem CID136775790
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)C1CCCCC1CN2
InChIInChI=1S/C11H15N3O2/c15-11(16)8-5-10-12-6-7-3-1-2-4-9(7)14(10)13-8/h5,7,9,12H,1-4,6H2,(H,15,16)
InChIKeyUXOIGGUOZOKJHL-UHFFFAOYSA-N
XLogP1.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-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 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid?
The IUPAC name of 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid (CID 136775790) is 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid.
What is the SMILES notation for 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid?
The canonical SMILES for 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid is O=C(O)c1cc2n(n1)C1CCCCC1CN2.
What is the InChIKey of 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid?
The InChIKey is UXOIGGUOZOKJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c15-11(16)8-5-10-12-6-7-3-1-2-4-9(7)14(10)13-8/h5,7,9,12H,1-4,6H2,(H,15,16).
What are the key properties of 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid?
4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid is sourced from PubChem (CID 136775790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).