5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H23N3O6 — CID 4893184

IUPAC5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc(OC)c1OC
InChIInChI=1S/C25H23N3O6/c1-31-18-11-14(12-19(32-2)24(18)33-3)23-20-21(16-8-4-5-9-17(16)29)26-27-22(20)25(30)28(23)13-15-7-6-10-34-15/h4-12,23,29H,13H2,1-3H3,(H,26,27)
InChIKeyBFTYJUNPPDVAFH-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.15
Rot. Bonds7

About 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4893184) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4893184
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc(OC)c1OC
InChIInChI=1S/C25H23N3O6/c1-31-18-11-14(12-19(32-2)24(18)33-3)23-20-21(16-8-4-5-9-17(16)29)26-27-22(20)25(30)28(23)13-15-7-6-10-34-15/h4-12,23,29H,13H2,1-3H3,(H,26,27)
InChIKeyBFTYJUNPPDVAFH-UHFFFAOYSA-N
XLogP4.15
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4893184) is 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc(OC)c1OC.
What is the InChIKey of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is BFTYJUNPPDVAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-31-18-11-14(12-19(32-2)24(18)33-3)23-20-21(16-8-4-5-9-17(16)29)26-27-22(20)25(30)28(23)13-15-7-6-10-34-15/h4-12,23,29H,13H2,1-3H3,(H,26,27).
What are the key properties of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 461.47 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4893184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).