5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole

C11H16F2N2 — CID 90435647

IUPAC5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole
SMILESC[C@H]1CC(F)(F)CC[C@@H]1c1ccnn1C
InChIInChI=1S/C11H16F2N2/c1-8-7-11(12,13)5-3-9(8)10-4-6-14-15(10)2/h4,6,8-9H,3,5,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyWUPYOLXMZTZBHV-IUCAKERBSA-N
MW214.26 g/mol
LogP2.96
Rot. Bonds1

About 5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole

5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole (PubChem CID 90435647) has the molecular formula C11H16F2N2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole
PubChem CID90435647
Molecular FormulaC11H16F2N2
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole
SMILESC[C@H]1CC(F)(F)CC[C@@H]1c1ccnn1C
InChIInChI=1S/C11H16F2N2/c1-8-7-11(12,13)5-3-9(8)10-4-6-14-15(10)2/h4,6,8-9H,3,5,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyWUPYOLXMZTZBHV-IUCAKERBSA-N
XLogP2.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole?
The IUPAC name of 5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole (CID 90435647) is 5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole.
What is the SMILES notation for 5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole?
The canonical SMILES for 5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole is C[C@H]1CC(F)(F)CC[C@@H]1c1ccnn1C.
What is the InChIKey of 5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole?
The InChIKey is WUPYOLXMZTZBHV-IUCAKERBSA-N. The full InChI is InChI=1S/C11H16F2N2/c1-8-7-11(12,13)5-3-9(8)10-4-6-14-15(10)2/h4,6,8-9H,3,5,7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole?
5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole has a molecular weight of 214.26 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-4,4-difluoro-2-methylcyclohexyl]-1-methylpyrazole is sourced from PubChem (CID 90435647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).