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

C13H18F2N2 — CID 154971450

IUPAC5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole
SMILESCc1cc(C2[C@H]3CC(F)(F)C[C@@H]23)n(C(C)C)n1
InChIInChI=1S/C13H18F2N2/c1-7(2)17-11(4-8(3)16-17)12-9-5-13(14,15)6-10(9)12/h4,7,9-10,12H,5-6H2,1-3H3/t9-,10+,12?
InChIKeyUHOSYGQDUKKYNG-DHHPTOIESA-N
MW240.30 g/mol
LogP3.53
Rot. Bonds2

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

5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole (PubChem CID 154971450) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole
PubChem CID154971450
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole
SMILESCc1cc(C2[C@H]3CC(F)(F)C[C@@H]23)n(C(C)C)n1
InChIInChI=1S/C13H18F2N2/c1-7(2)17-11(4-8(3)16-17)12-9-5-13(14,15)6-10(9)12/h4,7,9-10,12H,5-6H2,1-3H3/t9-,10+,12?
InChIKeyUHOSYGQDUKKYNG-DHHPTOIESA-N
XLogP3.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole?
The IUPAC name of 5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole (CID 154971450) is 5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole?
The canonical SMILES for 5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole is Cc1cc(C2[C@H]3CC(F)(F)C[C@@H]23)n(C(C)C)n1.
What is the InChIKey of 5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole?
The InChIKey is UHOSYGQDUKKYNG-DHHPTOIESA-N. The full InChI is InChI=1S/C13H18F2N2/c1-7(2)17-11(4-8(3)16-17)12-9-5-13(14,15)6-10(9)12/h4,7,9-10,12H,5-6H2,1-3H3/t9-,10+,12?.
What are the key properties of 5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole?
5-[(1S,5R)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole has a molecular weight of 240.30 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)-3,3-difluoro-6-bicyclo[3.1.0]hexanyl]-3-methyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 154971450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).