4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H27N3O4 — CID 43858727

IUPAC4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)ccc1O
InChIInChI=1S/C28H27N3O4/c1-4-35-23-15-20(11-14-22(23)32)27-24-25(19-9-12-21(34-3)13-10-19)29-30-26(24)28(33)31(27)16-18-7-5-17(2)6-8-18/h5-15,27,32H,4,16H2,1-3H3,(H,29,30)
InChIKeyBZBJTYRKQWTNKG-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.24
Rot. Bonds7

About 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858727) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858727
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)ccc1O
InChIInChI=1S/C28H27N3O4/c1-4-35-23-15-20(11-14-22(23)32)27-24-25(19-9-12-21(34-3)13-10-19)29-30-26(24)28(33)31(27)16-18-7-5-17(2)6-8-18/h5-15,27,32H,4,16H2,1-3H3,(H,29,30)
InChIKeyBZBJTYRKQWTNKG-UHFFFAOYSA-N
XLogP5.24
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857652
5-benzyl-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855512
4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856580
4-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858654
5-benzyl-4-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856386
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587299
5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858725
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51426463
4-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858570
5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858446
4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858659
3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857623

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858727) is 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)ccc1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is BZBJTYRKQWTNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-4-35-23-15-20(11-14-22(23)32)27-24-25(19-9-12-21(34-3)13-10-19)29-30-26(24)28(33)31(27)16-18-7-5-17(2)6-8-18/h5-15,27,32H,4,16H2,1-3H3,(H,29,30).
What are the key properties of 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 469.54 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).