3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate

C17H14N2O — CID 4623475

IUPAC3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate
SMILES[O-]C1=N[N+](=Cc2ccccc2)C2Cc3ccccc3C12
InChIInChI=1S/C17H14N2O/c20-17-16-14-9-5-4-8-13(14)10-15(16)19(18-17)11-12-6-2-1-3-7-12/h1-9,11,15-16H,10H2
InChIKeyBYLYVCAOVWAYEM-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.51
Rot. Bonds1

About 3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate

3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate (PubChem CID 4623475) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate.

Molecular Properties

Compound Name3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate
PubChem CID4623475
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate
SMILES[O-]C1=N[N+](=Cc2ccccc2)C2Cc3ccccc3C12
InChIInChI=1S/C17H14N2O/c20-17-16-14-9-5-4-8-13(14)10-15(16)19(18-17)11-12-6-2-1-3-7-12/h1-9,11,15-16H,10H2
InChIKeyBYLYVCAOVWAYEM-UHFFFAOYSA-N
XLogP1.51
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Fluoren-9-ylidene-4-(4-fluorophenyl)-3,4-dihydropyrazol-2-ium-5-olate
CID 135062015
3-Fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 78140525
(1S,2R,6S,7R)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 71656609
1-Fluoren-9-ylidene-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-olate
CID 135061542
2-Fluoren-9-ylidene-4-phenyl-3,4-dihydropyrazol-2-ium-5-olate
CID 135061544
(3E)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 135061853
3-(1-Phenylethylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123738649
3-Benzhydrylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 123952380
(1S,7R)-3-fluoren-9-ylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574442
(1S,2R,3Z,7R)-3-(2,3-dihydroinden-1-ylidene)-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574447
(1S,2R,3Z,6S,7R)-3-benzylidene-4-aza-3-azoniatricyclo[5.2.1.02,6]dec-4-en-5-olate
CID 145574475
(3aS)-1-(9H-fluoren-9-yl)-3a,4-dihydroindeno[1,2-c]pyrazol-1-ium-3-olate
CID 145574504

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate?
The IUPAC name of 3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate (CID 4623475) is 3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate.
What is the SMILES notation for 3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate?
The canonical SMILES for 3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate is [O-]C1=N[N+](=Cc2ccccc2)C2Cc3ccccc3C12.
What is the InChIKey of 3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate?
The InChIKey is BYLYVCAOVWAYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c20-17-16-14-9-5-4-8-13(14)10-15(16)19(18-17)11-12-6-2-1-3-7-12/h1-9,11,15-16H,10H2.
What are the key properties of 3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate?
3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate has a molecular weight of 262.31 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-4,8b-dihydro-3aH-indeno[2,1-c]pyrazol-3-ium-1-olate is sourced from PubChem (CID 4623475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).