8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H21F3N5O2+ — CID 163834187

IUPAC8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCN(c3c(-c4ccc(C5=C[NH2+]N=C5)cc4)cncc3C(F)(F)F)CC2)O1
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)18-12-26-11-17(15-3-1-14(2-4-15)16-9-28-29-10-16)19(18)30-7-5-21(6-8-30)13-27-20(31)32-21/h1-4,9-12H,5-8,13H2,(H,27,31)(H,28,29)/p+1
InChIKeyOGGPDXYGVLXFIT-UHFFFAOYSA-O
MW444.44 g/mol
LogP2.75
Rot. Bonds3

About 8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 163834187) has the molecular formula C22H21F3N5O2+ and a molecular weight of 444.44 g/mol. Its IUPAC name is 8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID163834187
Molecular FormulaC22H21F3N5O2+
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCN(c3c(-c4ccc(C5=C[NH2+]N=C5)cc4)cncc3C(F)(F)F)CC2)O1
InChIInChI=1S/C22H20F3N5O2/c23-22(24,25)18-12-26-11-17(15-3-1-14(2-4-15)16-9-28-29-10-16)19(18)30-7-5-21(6-8-30)13-27-20(31)32-21/h1-4,9-12H,5-8,13H2,(H,27,31)(H,28,29)/p+1
InChIKeyOGGPDXYGVLXFIT-UHFFFAOYSA-O
XLogP2.75
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 163834187) is 8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1NCC2(CCN(c3c(-c4ccc(C5=C[NH2+]N=C5)cc4)cncc3C(F)(F)F)CC2)O1.
What is the InChIKey of 8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is OGGPDXYGVLXFIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20F3N5O2/c23-22(24,25)18-12-26-11-17(15-3-1-14(2-4-15)16-9-28-29-10-16)19(18)30-7-5-21(6-8-30)13-27-20(31)32-21/h1-4,9-12H,5-8,13H2,(H,27,31)(H,28,29)/p+1.
What are the key properties of 8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 444.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(1H-pyrazol-1-ium-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 163834187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).