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

C12H15F4N3 — CID 168994227

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane
SMILESFC(F)n1cc(C2CC3(CCN2)CC(F)(F)C3)cn1
InChIInChI=1S/C12H15F4N3/c13-10(14)19-5-8(4-18-19)9-3-11(1-2-17-9)6-12(15,16)7-11/h4-5,9-10,17H,1-3,6-7H2
InChIKeyNVZJDZDLGBMWLO-UHFFFAOYSA-N
MW277.26 g/mol
LogP3.12
Rot. Bonds2

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

6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane (PubChem CID 168994227) has the molecular formula C12H15F4N3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane
PubChem CID168994227
Molecular FormulaC12H15F4N3
Molecular Weight277.26 g/mol
Exact Mass277.12
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane
SMILESFC(F)n1cc(C2CC3(CCN2)CC(F)(F)C3)cn1
InChIInChI=1S/C12H15F4N3/c13-10(14)19-5-8(4-18-19)9-3-11(1-2-17-9)6-12(15,16)7-11/h4-5,9-10,17H,1-3,6-7H2
InChIKeyNVZJDZDLGBMWLO-UHFFFAOYSA-N
XLogP3.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane?
The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane (CID 168994227) is 6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane.
What is the SMILES notation for 6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane?
The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane is FC(F)n1cc(C2CC3(CCN2)CC(F)(F)C3)cn1.
What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane?
The InChIKey is NVZJDZDLGBMWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4N3/c13-10(14)19-5-8(4-18-19)9-3-11(1-2-17-9)6-12(15,16)7-11/h4-5,9-10,17H,1-3,6-7H2.
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane?
6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane has a molecular weight of 277.26 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-2,2-difluoro-7-azaspiro[3.5]nonane is sourced from PubChem (CID 168994227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).