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

C12H15F2IN2 — CID 140678169

IUPAC5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(I)cc1C1C2CC(F)(F)CC21
InChIInChI=1S/C12H15F2IN2/c1-6(2)17-9(3-10(15)16-17)11-7-4-12(13,14)5-8(7)11/h3,6-8,11H,4-5H2,1-2H3
InChIKeyCISKRCNEKMBVPA-UHFFFAOYSA-N
MW352.17 g/mol
LogP3.83
Rot. Bonds2

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

5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole (PubChem CID 140678169) has the molecular formula C12H15F2IN2 and a molecular weight of 352.17 g/mol. Its IUPAC name is 5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole
PubChem CID140678169
Molecular FormulaC12H15F2IN2
Molecular Weight352.17 g/mol
Exact Mass352.02
IUPAC Name5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole
SMILESCC(C)n1nc(I)cc1C1C2CC(F)(F)CC21
InChIInChI=1S/C12H15F2IN2/c1-6(2)17-9(3-10(15)16-17)11-7-4-12(13,14)5-8(7)11/h3,6-8,11H,4-5H2,1-2H3
InChIKeyCISKRCNEKMBVPA-UHFFFAOYSA-N
XLogP3.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 53.83
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-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole?
The IUPAC name of 5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole (CID 140678169) is 5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole is CC(C)n1nc(I)cc1C1C2CC(F)(F)CC21.
What is the InChIKey of 5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole?
The InChIKey is CISKRCNEKMBVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2IN2/c1-6(2)17-9(3-10(15)16-17)11-7-4-12(13,14)5-8(7)11/h3,6-8,11H,4-5H2,1-2H3.
What are the key properties of 5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole?
5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole has a molecular weight of 352.17 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoro-6-bicyclo[3.1.0]hexanyl)-3-iodo-1-propan-2-ylpyrazole is sourced from PubChem (CID 140678169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).