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

C23H19N3O3S — CID 4888683

IUPAC5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C23H19N3O3S/c1-30-16-10-8-14(9-11-16)22-19-20(17-6-2-3-7-18(17)27)24-25-21(19)23(28)26(22)13-15-5-4-12-29-15/h2-12,22,27H,13H2,1H3,(H,24,25)
InChIKeyOZHNGIFRLFWJRW-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.84
Rot. Bonds5

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

5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4888683) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4888683
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C23H19N3O3S/c1-30-16-10-8-14(9-11-16)22-19-20(17-6-2-3-7-18(17)27)24-25-21(19)23(28)26(22)13-15-5-4-12-29-15/h2-12,22,27H,13H2,1H3,(H,24,25)
InChIKeyOZHNGIFRLFWJRW-UHFFFAOYSA-N
XLogP4.84
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2035933
(4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767251
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903105
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4894939
3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4896110
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657010
(4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810810
5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785561
5-(furan-2-ylmethyl)-3,4-bis(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858505
5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586260
(4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783822
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670078

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4888683) is 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OZHNGIFRLFWJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-30-16-10-8-14(9-11-16)22-19-20(17-6-2-3-7-18(17)27)24-25-21(19)23(28)26(22)13-15-5-4-12-29-15/h2-12,22,27H,13H2,1H3,(H,24,25).
What are the key properties of 5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 417.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 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-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4888683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).