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

C24H16ClN3O2 — CID 1202715

IUPACmethyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate
SMILESCOC(=O)C1=CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C24H16ClN3O2/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/h2-14H,1H3
InChIKeyQHFXAWPIWRFFQJ-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.84
Rot. Bonds2

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

methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate (PubChem CID 1202715) has the molecular formula C24H16ClN3O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate
PubChem CID1202715
Molecular FormulaC24H16ClN3O2
Molecular Weight413.86 g/mol
Exact Mass413.09
IUPAC Namemethyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate
SMILESCOC(=O)C1=CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12
InChIInChI=1S/C24H16ClN3O2/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/h2-14H,1H3
InChIKeyQHFXAWPIWRFFQJ-UHFFFAOYSA-N
XLogP4.84
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.84
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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Related Compounds

methyl (4'R)-2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
CID 1202601
methyl 2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate
CID 3601684
dimethyl 1-(4-chlorophenyl)-4-oxopyridine-3,5-dicarboxylate
CID 17339243
methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate
CID 58003631
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366103
methyl 2-cyano-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 168517112
methyl 2-[2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]ethoxy]benzoate
CID 139728597
dimethyl 3-[2-(4-chlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388156
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
dimethyl 9,9'-spirobi[fluorene]-2,2'-dicarboxylate
CID 634796
methyl 2-(4-chlorophenyl)indolizine-1-carboxylate
CID 122364002
2-chloro-9-hydroxyfluorene-9-carboxylic acid;methyl 2-chloro-9-hydroxyfluorene-9-carboxylate
CID 23205823

Frequently Asked Questions

What is the IUPAC name of methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate?
The IUPAC name of methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate (CID 1202715) is methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate.
What is the SMILES notation for methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate?
The canonical SMILES for methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate is COC(=O)C1=CN(C#N)N(c2ccc(Cl)cc2)C12c1ccccc1-c1ccccc12.
What is the InChIKey of methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate?
The InChIKey is QHFXAWPIWRFFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O2/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/h2-14H,1H3.
What are the key properties of methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate?
methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate has a molecular weight of 413.86 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-(4-chlorophenyl)-1'-cyanospiro[fluorene-9,3'-pyrazole]-4'-carboxylate is sourced from PubChem (CID 1202715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).