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

C24H21N3O4 — CID 4891692

IUPAC5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(Cc2ccco2)C3=O)c1
InChIInChI=1S/C24H21N3O4/c1-13-9-14(2)23(29)18(10-13)20-19-21(26-25-20)24(30)27(12-17-7-4-8-31-17)22(19)15-5-3-6-16(28)11-15/h3-11,22,28-29H,12H2,1-2H3,(H,25,26)
InChIKeyJVHUOUBLPPAFBX-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.44
Rot. Bonds4

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

5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4891692) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4891692
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(Cc2ccco2)C3=O)c1
InChIInChI=1S/C24H21N3O4/c1-13-9-14(2)23(29)18(10-13)20-19-21(26-25-20)24(30)27(12-17-7-4-8-31-17)22(19)15-5-3-6-16(28)11-15/h3-11,22,28-29H,12H2,1-2H3,(H,25,26)
InChIKeyJVHUOUBLPPAFBX-UHFFFAOYSA-N
XLogP4.44
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.44
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-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4891692) is 5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(O)c2)N(Cc2ccco2)C3=O)c1.
What is the InChIKey of 5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JVHUOUBLPPAFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-13-9-14(2)23(29)18(10-13)20-19-21(26-25-20)24(30)27(12-17-7-4-8-31-17)22(19)15-5-3-6-16(28)11-15/h3-11,22,28-29H,12H2,1-2H3,(H,25,26).
What are the key properties of 5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 415.45 g/mol, XLogP of 4.44, 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-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4891692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).