3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H24ClN3O4 — CID 135670158

IUPAC3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24ClN3O4/c1-34-19-8-3-16(4-9-19)13-14-31-26(17-5-10-20(35-2)11-6-17)23-24(29-30-25(23)27(31)33)21-15-18(28)7-12-22(21)32/h3-12,15,26,32H,13-14H2,1-2H3,(H,29,30)
InChIKeyWYQHIFLPOQTFPC-UHFFFAOYSA-N
MW489.96 g/mol
LogP5.24
Rot. Bonds7

About 3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135670158) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135670158
Molecular FormulaC27H24ClN3O4
Molecular Weight489.96 g/mol
Exact Mass489.15
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24ClN3O4/c1-34-19-8-3-16(4-9-19)13-14-31-26(17-5-10-20(35-2)11-6-17)23-24(29-30-25(23)27(31)33)21-15-18(28)7-12-22(21)32/h3-12,15,26,32H,13-14H2,1-2H3,(H,29,30)
InChIKeyWYQHIFLPOQTFPC-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 ≤ 500489.96
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670080
3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857731
(4S)-4-(4-ethylphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767437
3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669534
(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784006
3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-ethoxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670191
3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857652
3-(5-chloro-2-hydroxyphenyl)-4-(4-chlorophenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669418
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587308
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
3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669748
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670215

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135670158) is 3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WYQHIFLPOQTFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c1-34-19-8-3-16(4-9-19)13-14-31-26(17-5-10-20(35-2)11-6-17)23-24(29-30-25(23)27(31)33)21-15-18(28)7-12-22(21)32/h3-12,15,26,32H,13-14H2,1-2H3,(H,29,30).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 489.96 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 3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135670158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).