1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one

C20H13F3N2O5 — CID 25226847

IUPAC1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)n2cccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C20H13F3N2O5/c21-20(22,23)17-4-3-11(30-17)8-25-18(26)19(16-2-1-5-24(16)25)9-27-13-7-15-14(6-12(13)19)28-10-29-15/h1-7H,8-10H2
InChIKeyPQVBTGPUNHPZSC-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.19
Rot. Bonds2

About 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one

1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one (PubChem CID 25226847) has the molecular formula C20H13F3N2O5 and a molecular weight of 418.33 g/mol. Its IUPAC name is 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one.

Molecular Properties

Compound Name1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
PubChem CID25226847
Molecular FormulaC20H13F3N2O5
Molecular Weight418.33 g/mol
Exact Mass418.08
IUPAC Name1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)n2cccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C20H13F3N2O5/c21-20(22,23)17-4-3-11(30-17)8-25-18(26)19(16-2-1-5-24(16)25)9-27-13-7-15-14(6-12(13)19)28-10-29-15/h1-7H,8-10H2
InChIKeyPQVBTGPUNHPZSC-UHFFFAOYSA-N
XLogP3.19
TPSA66.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one with MolForge

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Related Compounds

4'-(6-methoxypyridin-3-yl)-1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[furo[2,3-f][1,3]benzodioxole-7,3'-indol]-2'(1H)-one
CID 11998074
1'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
CID 25227028
4'-quinolin-3-yl-1'-{[5-(trifluoromethyl)-2-furyl]methyl}spiro[furo[2,3-f][1,3]benzodioxole-7,3'-indol]-2'(1'H)-one
CID 59263379
1-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-1,5-naphthyridine-4,7'-6H-furo[2,3-f][1,3]benzodioxole]-2-one
CID 71103473
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[3,2-b]pyridine]-2'-thione
CID 87719153
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
CID 89277820
1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
CID 25226846
1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
CID 25227030
1'-[(5-pyridin-4-ylfuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 71036162
1'-[(5-chlorofuran-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
CID 89278152

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
The IUPAC name of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one (CID 25226847) is 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one.
What is the SMILES notation for 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
The canonical SMILES for 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one is O=C1N(Cc2ccc(C(F)(F)F)o2)n2cccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
The InChIKey is PQVBTGPUNHPZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O5/c21-20(22,23)17-4-3-11(30-17)8-25-18(26)19(16-2-1-5-24(16)25)9-27-13-7-15-14(6-12(13)19)28-10-29-15/h1-7H,8-10H2.
What are the key properties of 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one has a molecular weight of 418.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one is sourced from PubChem (CID 25226847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).