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

C20H13F3N2O4S — CID 25227028

IUPAC1'-[[5-(trifluoromethyl)thiophen-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)s2)n2cccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C20H13F3N2O4S/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
InChIKeyMARXIGQPJQHKQF-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.65
Rot. Bonds2

About 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

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 (PubChem CID 25227028) has the molecular formula C20H13F3N2O4S and a molecular weight of 434.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[[5-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
PubChem CID25227028
Molecular FormulaC20H13F3N2O4S
Molecular Weight434.40 g/mol
Exact Mass434.05
IUPAC Name1'-[[5-(trifluoromethyl)thiophen-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)s2)n2cccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C20H13F3N2O4S/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
InChIKeyMARXIGQPJQHKQF-UHFFFAOYSA-N
XLogP3.65
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(trifluoromethyl)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
CID 89278154
1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one
CID 25227029
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
5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one
CID 71103486
1'-[(5-chlorothiophen-2-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
CID 89278153
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'-thione
CID 89278155

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N(Cc2ccc(C(F)(F)F)s2)n2cccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 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?
The InChIKey is MARXIGQPJQHKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O4S/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)thiophen-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
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 has a molecular weight of 434.40 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25227028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).