3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H26ClN3O2 — CID 135669973

IUPAC3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H26ClN3O2/c1-16(2)19-8-10-20(11-9-19)27-24-25(22-14-21(29)12-13-23(22)33)30-31-26(24)28(34)32(27)15-18-6-4-17(3)5-7-18/h4-14,16,27,33H,15H2,1-3H3,(H,30,31)
InChIKeyGELYKJOZVSEGJQ-UHFFFAOYSA-N
MW471.99 g/mol
LogP6.61
Rot. Bonds5

About 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669973) has the molecular formula C28H26ClN3O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669973
Molecular FormulaC28H26ClN3O2
Molecular Weight471.99 g/mol
Exact Mass471.17
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H26ClN3O2/c1-16(2)19-8-10-20(11-9-19)27-24-25(22-14-21(29)12-13-23(22)33)30-31-26(24)28(34)32(27)15-18-6-4-17(3)5-7-18/h4-14,16,27,33H,15H2,1-3H3,(H,30,31)
InChIKeyGELYKJOZVSEGJQ-UHFFFAOYSA-N
XLogP6.61
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669956
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669947
3-(5-chloro-2-hydroxyphenyl)-4-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670044
3-(5-chloro-2-hydroxyphenyl)-4-(4-hexoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669972
(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-5-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903060
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670078
3-(5-chloro-2-hydroxyphenyl)-4-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669725
3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546788
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
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670080
5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856360
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669962

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669973) is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is GELYKJOZVSEGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O2/c1-16(2)19-8-10-20(11-9-19)27-24-25(22-14-21(29)12-13-23(22)33)30-31-26(24)28(34)32(27)15-18-6-4-17(3)5-7-18/h4-14,16,27,33H,15H2,1-3H3,(H,30,31).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 471.99 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).