4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole

C12H18F2N2O — CID 167026492

IUPAC4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(O[C@H]2CCCC(F)(F)C2)cn1
InChIInChI=1S/C12H18F2N2O/c1-9(2)16-8-11(7-15-16)17-10-4-3-5-12(13,14)6-10/h7-10H,3-6H2,1-2H3/t10-/m0/s1
InChIKeyJOHLOPAFOIQIFE-JTQLQIEISA-N
MW244.28 g/mol
LogP3.42
Rot. Bonds3

About 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole

4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole (PubChem CID 167026492) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole
PubChem CID167026492
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC Name4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(O[C@H]2CCCC(F)(F)C2)cn1
InChIInChI=1S/C12H18F2N2O/c1-9(2)16-8-11(7-15-16)17-10-4-3-5-12(13,14)6-10/h7-10H,3-6H2,1-2H3/t10-/m0/s1
InChIKeyJOHLOPAFOIQIFE-JTQLQIEISA-N
XLogP3.42
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole 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 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole?
The IUPAC name of 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole (CID 167026492) is 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole?
The canonical SMILES for 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole is CC(C)n1cc(O[C@H]2CCCC(F)(F)C2)cn1.
What is the InChIKey of 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole?
The InChIKey is JOHLOPAFOIQIFE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18F2N2O/c1-9(2)16-8-11(7-15-16)17-10-4-3-5-12(13,14)6-10/h7-10H,3-6H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole?
4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole has a molecular weight of 244.28 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3,3-difluorocyclohexyl]oxy-1-propan-2-ylpyrazole is sourced from PubChem (CID 167026492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).