3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one

C11H13N3O2 — CID 154871010

IUPAC3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(C(=O)N2C[C@@H]3C[C@H]2[C@H]2C[C@@H]32)=NN1
InChIInChI=1S/C11H13N3O2/c15-10-3-8(12-13-10)11(16)14-4-5-1-9(14)7-2-6(5)7/h5-7,9H,1-4H2,(H,13,15)/t5-,6-,7-,9-/m0/s1
InChIKeySYQQLOCBLMFDPK-AZRUVXNYSA-N
MW219.24 g/mol
LogP-0.27
Rot. Bonds1

About 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one

3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one (PubChem CID 154871010) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one
PubChem CID154871010
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(C(=O)N2C[C@@H]3C[C@H]2[C@H]2C[C@@H]32)=NN1
InChIInChI=1S/C11H13N3O2/c15-10-3-8(12-13-10)11(16)14-4-5-1-9(14)7-2-6(5)7/h5-7,9H,1-4H2,(H,13,15)/t5-,6-,7-,9-/m0/s1
InChIKeySYQQLOCBLMFDPK-AZRUVXNYSA-N
XLogP-0.27
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one 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 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one (CID 154871010) is 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one is O=C1CC(C(=O)N2C[C@@H]3C[C@H]2[C@H]2C[C@@H]32)=NN1.
What is the InChIKey of 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one?
The InChIKey is SYQQLOCBLMFDPK-AZRUVXNYSA-N. The full InChI is InChI=1S/C11H13N3O2/c15-10-3-8(12-13-10)11(16)14-4-5-1-9(14)7-2-6(5)7/h5-7,9H,1-4H2,(H,13,15)/t5-,6-,7-,9-/m0/s1.
What are the key properties of 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one?
3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one has a molecular weight of 219.24 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octane-6-carbonyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 154871010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).