(1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole

C13H17F3N2O — CID 168906734

IUPAC(1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1ccc(C(F)(F)F)n1.O=C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C7H9F3N2.C6H8O/c1-5(2)12-4-3-6(11-12)7(8,9)10;7-6-2-4-1-5(4)3-6/h3-5H,1-2H3;4-5H,1-3H2/t;4-,5+
InChIKeyUNPKWOITKYTSLA-OVVSMXPMSA-N
MW274.29 g/mol
LogP3.47
Rot. Bonds1

About (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole

(1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 168906734) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name(1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID168906734
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name(1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1ccc(C(F)(F)F)n1.O=C1C[C@@H]2C[C@@H]2C1
InChIInChI=1S/C7H9F3N2.C6H8O/c1-5(2)12-4-3-6(11-12)7(8,9)10;7-6-2-4-1-5(4)3-6/h3-5H,1-2H3;4-5H,1-3H2/t;4-,5+
InChIKeyUNPKWOITKYTSLA-OVVSMXPMSA-N
XLogP3.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole 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 (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 168906734) is (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)n1ccc(C(F)(F)F)n1.O=C1C[C@@H]2C[C@@H]2C1.
What is the InChIKey of (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is UNPKWOITKYTSLA-OVVSMXPMSA-N. The full InChI is InChI=1S/C7H9F3N2.C6H8O/c1-5(2)12-4-3-6(11-12)7(8,9)10;7-6-2-4-1-5(4)3-6/h3-5H,1-2H3;4-5H,1-3H2/t;4-,5+.
What are the key properties of (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole?
(1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 274.29 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-bicyclo[3.1.0]hexan-3-one;1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 168906734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).