1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine]

C17H19F2N3O — CID 176506859

IUPAC1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine]
SMILESFc1cc(F)cc(CN2CCC3(CC2)OCCc2cn[nH]c23)c1
InChIInChI=1S/C17H19F2N3O/c18-14-7-12(8-15(19)9-14)11-22-4-2-17(3-5-22)16-13(1-6-23-17)10-20-21-16/h7-10H,1-6,11H2,(H,20,21)
InChIKeyXXVIYXAHUQVXLT-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.75
Rot. Bonds2

About 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine]

1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine] (PubChem CID 176506859) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine].

Molecular Properties

Compound Name1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine]
PubChem CID176506859
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine]
SMILESFc1cc(F)cc(CN2CCC3(CC2)OCCc2cn[nH]c23)c1
InChIInChI=1S/C17H19F2N3O/c18-14-7-12(8-15(19)9-14)11-22-4-2-17(3-5-22)16-13(1-6-23-17)10-20-21-16/h7-10H,1-6,11H2,(H,20,21)
InChIKeyXXVIYXAHUQVXLT-UHFFFAOYSA-N
XLogP2.75
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine]?
The IUPAC name of 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine] (CID 176506859) is 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine].
What is the SMILES notation for 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine]?
The canonical SMILES for 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine] is Fc1cc(F)cc(CN2CCC3(CC2)OCCc2cn[nH]c23)c1.
What is the InChIKey of 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine]?
The InChIKey is XXVIYXAHUQVXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c18-14-7-12(8-15(19)9-14)11-22-4-2-17(3-5-22)16-13(1-6-23-17)10-20-21-16/h7-10H,1-6,11H2,(H,20,21).
What are the key properties of 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine]?
1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine] has a molecular weight of 319.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,5-difluorophenyl)methyl]spiro[4,5-dihydro-1H-pyrano[4,3-d]pyrazole-7,4'-piperidine] is sourced from PubChem (CID 176506859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).