3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate

C20H20N2O — CID 154070881

IUPAC3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCC1CC([O-])=N[N+]1=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H20N2O/c1-2-3-8-14-13-19(23)21-22(14)20-17-11-6-4-9-15(17)16-10-5-7-12-18(16)20/h4-7,9-12,14H,2-3,8,13H2,1H3
InChIKeyBCKIZZYYAOPQFX-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.15
Rot. Bonds3

About 3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate

3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate (PubChem CID 154070881) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate.

Molecular Properties

Compound Name3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate
PubChem CID154070881
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate
SMILESCCCCC1CC([O-])=N[N+]1=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H20N2O/c1-2-3-8-14-13-19(23)21-22(14)20-17-11-6-4-9-15(17)16-10-5-7-12-18(16)20/h4-7,9-12,14H,2-3,8,13H2,1H3
InChIKeyBCKIZZYYAOPQFX-UHFFFAOYSA-N
XLogP3.15
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate?
The IUPAC name of 3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate (CID 154070881) is 3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate.
What is the SMILES notation for 3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate?
The canonical SMILES for 3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate is CCCCC1CC([O-])=N[N+]1=C1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate?
The InChIKey is BCKIZZYYAOPQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-2-3-8-14-13-19(23)21-22(14)20-17-11-6-4-9-15(17)16-10-5-7-12-18(16)20/h4-7,9-12,14H,2-3,8,13H2,1H3.
What are the key properties of 3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate?
3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate has a molecular weight of 304.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-fluoren-9-ylidene-3,4-dihydropyrazol-2-ium-5-olate is sourced from PubChem (CID 154070881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).