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

C13H18FIN2O — CID 140678130

IUPAC[3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol
SMILESCC(C)n1nc(I)cc1C1C2CC(F)(CO)CC21
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
InChIKeyJYWIUBKIAMSFIT-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.89
Rot. Bonds3

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

[3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol (PubChem CID 140678130) has the molecular formula C13H18FIN2O and a molecular weight of 364.20 g/mol. Its IUPAC name is [3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol.

Molecular Properties

Compound Name[3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol
PubChem CID140678130
Molecular FormulaC13H18FIN2O
Molecular Weight364.20 g/mol
Exact Mass364.04
IUPAC Name[3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol
SMILESCC(C)n1nc(I)cc1C1C2CC(F)(CO)CC21
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
InChIKeyJYWIUBKIAMSFIT-UHFFFAOYSA-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'}

Analyze [3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol with MolForge

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Related Compounds

5-[(1S,5R)-3-fluoro-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
CID 118161569
[(1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-(trifluoromethylsulfonyloxymethyl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate
CID 118161602
1-[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]-N,N-dimethylmethanamine
CID 118161671
5-[(1R,5S)-3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
CID 118161753
[(1R,5S)-3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol
CID 118161812
[(1R,5S)-3-ethyl-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methyl trifluoromethanesulfonate
CID 118185442
3-Ethyl-5-[3-fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazole
CID 123703137
[6-(3-Ethyl-1-propan-2-ylpyrazol-5-yl)-3-fluoro-3-bicyclo[3.1.0]hexanyl]methanol
CID 123815409
5-[3-Fluoro-3-(methoxymethyl)-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
CID 140678138
5-(3-Fluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole
CID 140678163
2-[5-[4-[(R)-dimethylamino(hydroxy)methyl]cyclohexyl]-3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 143533731
5-[(1R,5S)-3-fluoro-3-methyl-6-bicyclo[3.1.0]hexanyl]-3-iodo-1-propan-2-ylpyrazole
CID 154956864

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol?
The IUPAC name of [3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol (CID 140678130) is [3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol.
What is the SMILES notation for [3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol?
The canonical SMILES for [3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol is CC(C)n1nc(I)cc1C1C2CC(F)(CO)CC21.
What is the InChIKey of [3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol?
The InChIKey is JYWIUBKIAMSFIT-UHFFFAOYSA-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.
What are the key properties of [3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol?
[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 [3-fluoro-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-bicyclo[3.1.0]hexanyl]methanol is sourced from PubChem (CID 140678130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).