6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium

C18H16N3O+ — CID 163698850

IUPAC6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium
SMILESc1ccc(OC2=[N+]=C3NN=C(c4ccccc4)C3CC2)cc1
InChIInChI=1S/C18H15N3O/c1-3-7-13(8-4-1)17-15-11-12-16(19-18(15)21-20-17)22-14-9-5-2-6-10-14/h1-10,15H,11-12H2/p+1
InChIKeyPMESUOVTPWUDOQ-UHFFFAOYSA-O
MW290.35 g/mol
LogP2.35
Rot. Bonds2

About 6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium

6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium (PubChem CID 163698850) has the molecular formula C18H16N3O+ and a molecular weight of 290.35 g/mol. Its IUPAC name is 6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium.

Molecular Properties

Compound Name6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium
PubChem CID163698850
Molecular FormulaC18H16N3O+
Molecular Weight290.35 g/mol
Exact Mass290.13
IUPAC Name6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium
SMILESc1ccc(OC2=[N+]=C3NN=C(c4ccccc4)C3CC2)cc1
InChIInChI=1S/C18H15N3O/c1-3-7-13(8-4-1)17-15-11-12-16(19-18(15)21-20-17)22-14-9-5-2-6-10-14/h1-10,15H,11-12H2/p+1
InChIKeyPMESUOVTPWUDOQ-UHFFFAOYSA-O
XLogP2.35
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-3-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrazole
CID 14256924
6-(3-phenoxyphenyl)-4,5-dihydropyridazin-3-amine
CID 64690526
(4aR,8aS)-4-phenyl-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 125477997
(4aS,7aR)-4-phenyl-2,4a,5,6,7,7a-hexahydrocyclopenta[d]pyridazin-1-one
CID 66966167
3-phenoxy-5-phenyl-1H-pyrazole
CID 57028972
(1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene
CID 59051323
[2-(2-phenoxycyclobuten-1-yl)oxycyclobuten-1-yl]oxybenzene
CID 87354835
1,3-diphenoxy-2-phenylbenzene
CID 88611434
5-methyl-2-(4-phenoxyphenyl)-3,4-dihydropyridine
CID 170539917
CID 159259752
CID 159259752
iron;phenoxybenzene
CID 174434720
potassium phenoxybenzene
CID 19858586

Frequently Asked Questions

What is the IUPAC name of 6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium?
The IUPAC name of 6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium (CID 163698850) is 6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium.
What is the SMILES notation for 6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium?
The canonical SMILES for 6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium is c1ccc(OC2=[N+]=C3NN=C(c4ccccc4)C3CC2)cc1.
What is the InChIKey of 6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium?
The InChIKey is PMESUOVTPWUDOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3O/c1-3-7-13(8-4-1)17-15-11-12-16(19-18(15)21-20-17)22-14-9-5-2-6-10-14/h1-10,15H,11-12H2/p+1.
What are the key properties of 6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium?
6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium has a molecular weight of 290.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxy-3-phenyl-1,3a,4,5-tetrahydropyrazolo[3,4-b]pyridin-7-ium is sourced from PubChem (CID 163698850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).