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

C25H20ClN3O — CID 43855146

IUPAC5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClN3O/c1-16-7-11-19(12-8-16)24-21-22(18-5-3-2-4-6-18)27-28-23(21)25(30)29(24)15-17-9-13-20(26)14-10-17/h2-14,24H,15H2,1H3,(H,27,28)
InChIKeyFSQWBJXQRMJKLI-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.78
Rot. Bonds4

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

5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855146) has the molecular formula C25H20ClN3O and a molecular weight of 413.91 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855146
Molecular FormulaC25H20ClN3O
Molecular Weight413.91 g/mol
Exact Mass413.13
IUPAC Name5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClN3O/c1-16-7-11-19(12-8-16)24-21-22(18-5-3-2-4-6-18)27-28-23(21)25(30)29(24)15-17-9-13-20(26)14-10-17/h2-14,24H,15H2,1H3,(H,27,28)
InChIKeyFSQWBJXQRMJKLI-UHFFFAOYSA-N
XLogP5.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-benzyl-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856230
3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857383
4-(3,4-dichlorophenyl)-5-[(4-methylphenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855634
4-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855587
5-benzyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857238
4-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856649
5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856360
5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
5-benzyl-4-(4-methoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856386
5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856413
3-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857991
4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856994

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855146) is 5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FSQWBJXQRMJKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O/c1-16-7-11-19(12-8-16)24-21-22(18-5-3-2-4-6-18)27-28-23(21)25(30)29(24)15-17-9-13-20(26)14-10-17/h2-14,24H,15H2,1H3,(H,27,28).
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 413.91 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).