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

C22H17N3O4 — CID 4887555

IUPAC5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(O)c2)N1Cc1ccco1
InChIInChI=1S/C22H17N3O4/c26-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)23-24-20(18)22(28)25(21)12-15-7-4-10-29-15/h1-11,21,26-27H,12H2,(H,23,24)
InChIKeyOCMUMMDXTYHBES-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.83
Rot. Bonds4

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

5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4887555) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4887555
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(O)c2)N1Cc1ccco1
InChIInChI=1S/C22H17N3O4/c26-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)23-24-20(18)22(28)25(21)12-15-7-4-10-29-15/h1-11,21,26-27H,12H2,(H,23,24)
InChIKeyOCMUMMDXTYHBES-UHFFFAOYSA-N
XLogP3.83
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4887555) is 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(O)c2)N1Cc1ccco1.
What is the InChIKey of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OCMUMMDXTYHBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)23-24-20(18)22(28)25(21)12-15-7-4-10-29-15/h1-11,21,26-27H,12H2,(H,23,24).
What are the key properties of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 387.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4887555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).