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

C11H16IN3 — CID 90292738

IUPAC(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)n1nc(I)cc1C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C11H16IN3/c1-6(2)15-9(3-10(12)14-15)11-7-4-13-5-8(7)11/h3,6-8,11,13H,4-5H2,1-2H3/t7-,8+,11?
InChIKeyBUTHGXZZSADEOM-OQJHAAMPSA-N
MW317.17 g/mol
LogP2.00
Rot. Bonds2

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

(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 90292738) has the molecular formula C11H16IN3 and a molecular weight of 317.17 g/mol. Its IUPAC name is (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID90292738
Molecular FormulaC11H16IN3
Molecular Weight317.17 g/mol
Exact Mass317.04
IUPAC Name(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)n1nc(I)cc1C1[C@H]2CNC[C@@H]12
InChIInChI=1S/C11H16IN3/c1-6(2)15-9(3-10(12)14-15)11-7-4-13-5-8(7)11/h3,6-8,11,13H,4-5H2,1-2H3/t7-,8+,11?
InChIKeyBUTHGXZZSADEOM-OQJHAAMPSA-N
XLogP2.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane (CID 90292738) is (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-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-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane is CC(C)n1nc(I)cc1C1[C@H]2CNC[C@@H]12.
What is the InChIKey of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is BUTHGXZZSADEOM-OQJHAAMPSA-N. The full InChI is InChI=1S/C11H16IN3/c1-6(2)15-9(3-10(12)14-15)11-7-4-13-5-8(7)11/h3,6-8,11,13H,4-5H2,1-2H3/t7-,8+,11?.
What are the key properties of (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 317.17 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 90292738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).