2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane

C12H17F2N3 — CID 168994255

IUPAC2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane
SMILESCn1cc(C2CC3(CCN2)CC(F)(F)C3)cn1
InChIInChI=1S/C12H17F2N3/c1-17-6-9(5-16-17)10-4-11(2-3-15-10)7-12(13,14)8-11/h5-6,10,15H,2-4,7-8H2,1H3
InChIKeyFLBHXUOLHYMWBB-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.26
Rot. Bonds1

About 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane

2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane (PubChem CID 168994255) has the molecular formula C12H17F2N3 and a molecular weight of 241.28 g/mol. Its IUPAC name is 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane
PubChem CID168994255
Molecular FormulaC12H17F2N3
Molecular Weight241.28 g/mol
Exact Mass241.14
IUPAC Name2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane
SMILESCn1cc(C2CC3(CCN2)CC(F)(F)C3)cn1
InChIInChI=1S/C12H17F2N3/c1-17-6-9(5-16-17)10-4-11(2-3-15-10)7-12(13,14)8-11/h5-6,10,15H,2-4,7-8H2,1H3
InChIKeyFLBHXUOLHYMWBB-UHFFFAOYSA-N
XLogP2.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane?
The IUPAC name of 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane (CID 168994255) is 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane?
The canonical SMILES for 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane is Cn1cc(C2CC3(CCN2)CC(F)(F)C3)cn1.
What is the InChIKey of 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane?
The InChIKey is FLBHXUOLHYMWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3/c1-17-6-9(5-16-17)10-4-11(2-3-15-10)7-12(13,14)8-11/h5-6,10,15H,2-4,7-8H2,1H3.
What are the key properties of 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane?
2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane has a molecular weight of 241.28 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-(1-methylpyrazol-4-yl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 168994255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).