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

C13H18FIN2 — CID 154956864

IUPAC5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(C)(F)C[C@@H]12
InChIInChI=1S/C13H18FIN2/c1-7(2)17-10(4-11(15)16-17)12-8-5-13(3,14)6-9(8)12/h4,7-9,12H,5-6H2,1-3H3/t8-,9+,12?,13?
InChIKeyULVKBXIPDMEFIX-RFZWMSCOSA-N
MW348.20 g/mol
LogP3.92
Rot. Bonds2

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

5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole (PubChem CID 154956864) has the molecular formula C13H18FIN2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
PubChem CID154956864
Molecular FormulaC13H18FIN2
Molecular Weight348.20 g/mol
Exact Mass348.05
IUPAC Name5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(C)(F)C[C@@H]12
InChIInChI=1S/C13H18FIN2/c1-7(2)17-10(4-11(15)16-17)12-8-5-13(3,14)6-9(8)12/h4,7-9,12H,5-6H2,1-3H3/t8-,9+,12?,13?
InChIKeyULVKBXIPDMEFIX-RFZWMSCOSA-N
XLogP3.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole 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 5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
The IUPAC name of 5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole (CID 154956864) is 5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
The canonical SMILES for 5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole is CC(C)n1nc(I)cc1C1[C@H]2CC(C)(F)C[C@@H]12.
What is the InChIKey of 5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
The InChIKey is ULVKBXIPDMEFIX-RFZWMSCOSA-N. The full InChI is InChI=1S/C13H18FIN2/c1-7(2)17-10(4-11(15)16-17)12-8-5-13(3,14)6-9(8)12/h4,7-9,12H,5-6H2,1-3H3/t8-,9+,12?,13?.
What are the key properties of 5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole?
5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole has a molecular weight of 348.20 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole is sourced from PubChem (CID 154956864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).