(5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile

C26H24ClN3 — CID 6566221

IUPAC(5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile
SMILESCCCC[C@H]1CC2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N
InChIInChI=1S/C26H24ClN3/c1-2-3-8-21-17-26(30(29(21)18-28)20-15-13-19(27)14-16-20)24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-16,21H,2-3,8,17H2,1H3/t21-/m0/s1
InChIKeyVQBWTFRASAFFQA-NRFANRHFSA-N
MW413.95 g/mol
LogP6.73
Rot. Bonds4

About (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile

(5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile (PubChem CID 6566221) has the molecular formula C26H24ClN3 and a molecular weight of 413.95 g/mol. Its IUPAC name is (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile.

Molecular Properties

Compound Name(5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile
PubChem CID6566221
Molecular FormulaC26H24ClN3
Molecular Weight413.95 g/mol
Exact Mass413.17
IUPAC Name(5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile
SMILESCCCC[C@H]1CC2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N
InChIInChI=1S/C26H24ClN3/c1-2-3-8-21-17-26(30(29(21)18-28)20-15-13-19(27)14-16-20)24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-16,21H,2-3,8,17H2,1H3/t21-/m0/s1
InChIKeyVQBWTFRASAFFQA-NRFANRHFSA-N
XLogP6.73
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile?
The IUPAC name of (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile (CID 6566221) is (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile.
What is the SMILES notation for (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile?
The canonical SMILES for (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile is CCCC[C@H]1CC2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N.
What is the InChIKey of (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile?
The InChIKey is VQBWTFRASAFFQA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24ClN3/c1-2-3-8-21-17-26(30(29(21)18-28)20-15-13-19(27)14-16-20)24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-16,21H,2-3,8,17H2,1H3/t21-/m0/s1.
What are the key properties of (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile?
(5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile has a molecular weight of 413.95 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S)-5'-butyl-2'-(4-chlorophenyl)spiro[fluorene-9,3'-pyrazolidine]-1'-carbonitrile is sourced from PubChem (CID 6566221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).