methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate

C24H18ClN3O2 — CID 1202601

IUPACmethyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
SMILESCOC(=O)[C@@H]1CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C24H18ClN3O2/c1-30-23(29)22-14-27(15-26)28(17-12-10-16(25)11-13-17)24(22)20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKeyFYASEYBMRPOWCR-QFIPXVFZSA-N
MW415.88 g/mol
LogP4.57
Rot. Bonds2

About methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate

methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate (PubChem CID 1202601) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate.

Molecular Properties

Compound Namemethyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
PubChem CID1202601
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Namemethyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
SMILESCOC(=O)[C@@H]1CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C24H18ClN3O2/c1-30-23(29)22-14-27(15-26)28(17-12-10-16(25)11-13-17)24(22)20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKeyFYASEYBMRPOWCR-QFIPXVFZSA-N
XLogP4.57
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate?
The IUPAC name of methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate (CID 1202601) is methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate.
What is the SMILES notation for methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate?
The canonical SMILES for methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate is COC(=O)[C@@H]1CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12.
What is the InChIKey of methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate?
The InChIKey is FYASEYBMRPOWCR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c1-30-23(29)22-14-27(15-26)28(17-12-10-16(25)11-13-17)24(22)20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-13,22H,14H2,1H3/t22-/m0/s1.
What are the key properties of methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate?
methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate is sourced from PubChem (CID 1202601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).