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

C25H20ClN3O2 — CID 43856306

IUPAC5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(O)cc2)N(Cc2ccccc2Cl)C3=O)cc1
InChIInChI=1S/C25H20ClN3O2/c1-15-6-8-16(9-7-15)22-21-23(28-27-22)25(31)29(14-18-4-2-3-5-20(18)26)24(21)17-10-12-19(30)13-11-17/h2-13,24,30H,14H2,1H3,(H,27,28)
InChIKeyPFLGTWFWPPTIPC-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.49
Rot. Bonds4

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

5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856306) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856306
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(O)cc2)N(Cc2ccccc2Cl)C3=O)cc1
InChIInChI=1S/C25H20ClN3O2/c1-15-6-8-16(9-7-15)22-21-23(28-27-22)25(31)29(14-18-4-2-3-5-20(18)26)24(21)17-10-12-19(30)13-11-17/h2-13,24,30H,14H2,1H3,(H,27,28)
InChIKeyPFLGTWFWPPTIPC-UHFFFAOYSA-N
XLogP5.49
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855221
5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586381
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857786
5-benzyl-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856230
5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856360
5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855146
5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855510
4-(3,4-dichlorophenyl)-5-[(4-methylphenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855634
5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855719
5-[(2-chlorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586425
5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856413
5-benzyl-4-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856386

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856306) is 5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc(O)cc2)N(Cc2ccccc2Cl)C3=O)cc1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is PFLGTWFWPPTIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c1-15-6-8-16(9-7-15)22-21-23(28-27-22)25(31)29(14-18-4-2-3-5-20(18)26)24(21)17-10-12-19(30)13-11-17/h2-13,24,30H,14H2,1H3,(H,27,28).
What are the key properties of 5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 429.91 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).