(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane

C14H20IN3O — CID 90292755

IUPAC(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)n1nc(I)cc1C1[C@H]2CN(C3COC3)C[C@@H]12
InChIInChI=1S/C14H20IN3O/c1-8(2)18-12(3-13(15)16-18)14-10-4-17(5-11(10)14)9-6-19-7-9/h3,8-11,14H,4-7H2,1-2H3/t10-,11+,14?
InChIKeyUNXDGSOHIXMJQZ-BVUQATHDSA-N
MW373.24 g/mol
LogP2.11
Rot. Bonds3

About (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane

(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 90292755) has the molecular formula C14H20IN3O and a molecular weight of 373.24 g/mol. Its IUPAC name is (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID90292755
Molecular FormulaC14H20IN3O
Molecular Weight373.24 g/mol
Exact Mass373.07
IUPAC Name(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)n1nc(I)cc1C1[C@H]2CN(C3COC3)C[C@@H]12
InChIInChI=1S/C14H20IN3O/c1-8(2)18-12(3-13(15)16-18)14-10-4-17(5-11(10)14)9-6-19-7-9/h3,8-11,14H,4-7H2,1-2H3/t10-,11+,14?
InChIKeyUNXDGSOHIXMJQZ-BVUQATHDSA-N
XLogP2.11
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane (CID 90292755) is (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane is CC(C)n1nc(I)cc1C1[C@H]2CN(C3COC3)C[C@@H]12.
What is the InChIKey of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is UNXDGSOHIXMJQZ-BVUQATHDSA-N. The full InChI is InChI=1S/C14H20IN3O/c1-8(2)18-12(3-13(15)16-18)14-10-4-17(5-11(10)14)9-6-19-7-9/h3,8-11,14H,4-7H2,1-2H3/t10-,11+,14?.
What are the key properties of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 373.24 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 90292755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).