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

C30H25N3O4 — CID 135785732

IUPAC5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(-c2n[nH]c3c2C(c2cccc(Oc4ccccc4)c2)N(Cc2ccco2)C3=O)c(O)c1
InChIInChI=1S/C30H25N3O4/c1-18-14-19(2)25(24(34)15-18)27-26-28(32-31-27)30(35)33(17-23-12-7-13-36-23)29(26)20-8-6-11-22(16-20)37-21-9-4-3-5-10-21/h3-16,29,34H,17H2,1-2H3,(H,31,32)
InChIKeyAFDPIFGAUSYAII-UHFFFAOYSA-N
MW491.55 g/mol
LogP6.53
Rot. Bonds6

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

5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785732) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135785732
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(C)c(-c2n[nH]c3c2C(c2cccc(Oc4ccccc4)c2)N(Cc2ccco2)C3=O)c(O)c1
InChIInChI=1S/C30H25N3O4/c1-18-14-19(2)25(24(34)15-18)27-26-28(32-31-27)30(35)33(17-23-12-7-13-36-23)29(26)20-8-6-11-22(16-20)37-21-9-4-3-5-10-21/h3-16,29,34H,17H2,1-2H3,(H,31,32)
InChIKeyAFDPIFGAUSYAII-UHFFFAOYSA-N
XLogP6.53
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786076
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135921941
(4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135921938
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657010
5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785561
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810873
3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669837
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4894939
5-(furan-2-ylmethyl)-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786342
5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586264
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587034
4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786078

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785732) is 5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(-c2n[nH]c3c2C(c2cccc(Oc4ccccc4)c2)N(Cc2ccco2)C3=O)c(O)c1.
What is the InChIKey of 5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is AFDPIFGAUSYAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-18-14-19(2)25(24(34)15-18)27-26-28(32-31-27)30(35)33(17-23-12-7-13-36-23)29(26)20-8-6-11-22(16-20)37-21-9-4-3-5-10-21/h3-16,29,34H,17H2,1-2H3,(H,31,32).
What are the key properties of 5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 491.55 g/mol, XLogP of 6.53, 6 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-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).