4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H26FN3O3 — CID 135586458

IUPAC4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)c1
InChIInChI=1S/C28H26FN3O3/c1-4-35-21-7-5-6-19(14-21)26-23-24(22-13-16(2)12-17(3)27(22)33)30-31-25(23)28(34)32(26)15-18-8-10-20(29)11-9-18/h5-14,26,33H,4,15H2,1-3H3,(H,30,31)
InChIKeyJJOVIRFKYXOJLJ-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.68
Rot. Bonds6

About 4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586458) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135586458
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)c1
InChIInChI=1S/C28H26FN3O3/c1-4-35-21-7-5-6-19(14-21)26-23-24(22-13-16(2)12-17(3)27(22)33)30-31-25(23)28(34)32(26)15-18-8-10-20(29)11-9-18/h5-14,26,33H,4,15H2,1-3H3,(H,30,31)
InChIKeyJJOVIRFKYXOJLJ-UHFFFAOYSA-N
XLogP5.68
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586314
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586456
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586461
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4888844
4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586067
4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4970102
3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586363
5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586318
3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586069
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586470
5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586412
5-benzyl-4-(3-ethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856572

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586458) is 4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cccc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccc(F)cc2)c1.
What is the InChIKey of 4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JJOVIRFKYXOJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-4-35-21-7-5-6-19(14-21)26-23-24(22-13-16(2)12-17(3)27(22)33)30-31-25(23)28(34)32(26)15-18-8-10-20(29)11-9-18/h5-14,26,33H,4,15H2,1-3H3,(H,30,31).
What are the key properties of 4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 471.53 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).