5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole

C12H16FIN2 — CID 118161569

IUPAC5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(F)C[C@@H]12
InChIInChI=1S/C12H16FIN2/c1-6(2)16-10(5-11(14)15-16)12-8-3-7(13)4-9(8)12/h5-9,12H,3-4H2,1-2H3/t7?,8-,9+,12?
InChIKeyCJJKSNRBBLTDRN-UVSREPBJSA-N
MW334.18 g/mol
LogP3.53
Rot. Bonds2

About 5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole

5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole (PubChem CID 118161569) has the molecular formula C12H16FIN2 and a molecular weight of 334.18 g/mol. Its IUPAC name is 5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
PubChem CID118161569
Molecular FormulaC12H16FIN2
Molecular Weight334.18 g/mol
Exact Mass334.03
IUPAC Name5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(F)C[C@@H]12
InChIInChI=1S/C12H16FIN2/c1-6(2)16-10(5-11(14)15-16)12-8-3-7(13)4-9(8)12/h5-9,12H,3-4H2,1-2H3/t7?,8-,9+,12?
InChIKeyCJJKSNRBBLTDRN-UVSREPBJSA-N
XLogP3.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
The IUPAC name of 5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole (CID 118161569) is 5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
The canonical SMILES for 5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole is CC(C)n1nc(I)cc1C1[C@H]2CC(F)C[C@@H]12.
What is the InChIKey of 5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
The InChIKey is CJJKSNRBBLTDRN-UVSREPBJSA-N. The full InChI is InChI=1S/C12H16FIN2/c1-6(2)16-10(5-11(14)15-16)12-8-3-7(13)4-9(8)12/h5-9,12H,3-4H2,1-2H3/t7?,8-,9+,12?.
What are the key properties of 5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole has a molecular weight of 334.18 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole is sourced from PubChem (CID 118161569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).