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

C13H18FIN2O — CID 118161812

IUPAC[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(F)(CO)C[C@@H]12
InChIInChI=1S/C13H18FIN2O/c1-7(2)17-10(3-11(15)16-17)12-8-4-13(14,6-18)5-9(8)12/h3,7-9,12,18H,4-6H2,1-2H3/t8-,9+,12?,13?
InChIKeyJYWIUBKIAMSFIT-RFZWMSCOSA-N
MW364.20 g/mol
LogP2.89
Rot. Bonds3

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

[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol (PubChem CID 118161812) has the molecular formula C13H18FIN2O and a molecular weight of 364.20 g/mol. Its IUPAC name is [(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol.

Molecular Properties

Compound Name[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol
PubChem CID118161812
Molecular FormulaC13H18FIN2O
Molecular Weight364.20 g/mol
Exact Mass364.04
IUPAC Name[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol
SMILESCC(C)n1nc(I)cc1C1[C@H]2CC(F)(CO)C[C@@H]12
InChIInChI=1S/C13H18FIN2O/c1-7(2)17-10(3-11(15)16-17)12-8-4-13(14,6-18)5-9(8)12/h3,7-9,12,18H,4-6H2,1-2H3/t8-,9+,12?,13?
InChIKeyJYWIUBKIAMSFIT-RFZWMSCOSA-N
XLogP2.89
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.89
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 [(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol?
The IUPAC name of [(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol (CID 118161812) is [(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol.
What is the SMILES notation for [(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol?
The canonical SMILES for [(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol is CC(C)n1nc(I)cc1C1[C@H]2CC(F)(CO)C[C@@H]12.
What is the InChIKey of [(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol?
The InChIKey is JYWIUBKIAMSFIT-RFZWMSCOSA-N. The full InChI is InChI=1S/C13H18FIN2O/c1-7(2)17-10(3-11(15)16-17)12-8-4-13(14,6-18)5-9(8)12/h3,7-9,12,18H,4-6H2,1-2H3/t8-,9+,12?,13?.
What are the key properties of [(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol?
[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol has a molecular weight of 364.20 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol is sourced from PubChem (CID 118161812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).