(3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane

C12H17F2N3 — CID 125457899

IUPAC(3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane
SMILESCn1cc([C@@H]2NCC23CCC(F)(F)CC3)cn1
InChIInChI=1S/C12H17F2N3/c1-17-7-9(6-16-17)10-11(8-15-10)2-4-12(13,14)5-3-11/h6-7,10,15H,2-5,8H2,1H3/t10-/m0/s1
InChIKeyNJKJHEFABOPPFA-JTQLQIEISA-N
MW241.28 g/mol
LogP2.26
Rot. Bonds1

About (3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane

(3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane (PubChem CID 125457899) has the molecular formula C12H17F2N3 and a molecular weight of 241.28 g/mol. Its IUPAC name is (3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name(3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane
PubChem CID125457899
Molecular FormulaC12H17F2N3
Molecular Weight241.28 g/mol
Exact Mass241.14
IUPAC Name(3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane
SMILESCn1cc([C@@H]2NCC23CCC(F)(F)CC3)cn1
InChIInChI=1S/C12H17F2N3/c1-17-7-9(6-16-17)10-11(8-15-10)2-4-12(13,14)5-3-11/h6-7,10,15H,2-5,8H2,1H3/t10-/m0/s1
InChIKeyNJKJHEFABOPPFA-JTQLQIEISA-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 (3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane?
The IUPAC name of (3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane (CID 125457899) is (3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane.
What is the SMILES notation for (3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane?
The canonical SMILES for (3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane is Cn1cc([C@@H]2NCC23CCC(F)(F)CC3)cn1.
What is the InChIKey of (3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane?
The InChIKey is NJKJHEFABOPPFA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17F2N3/c1-17-7-9(6-16-17)10-11(8-15-10)2-4-12(13,14)5-3-11/h6-7,10,15H,2-5,8H2,1H3/t10-/m0/s1.
What are the key properties of (3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane?
(3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-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 (3R)-7,7-difluoro-3-(1-methylpyrazol-4-yl)-2-azaspiro[3.5]nonane is sourced from PubChem (CID 125457899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).