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

C28H27N3O — CID 43856360

IUPAC5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(C(C)C)cc2)N(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C28H27N3O/c1-18(2)21-13-15-23(16-14-21)27-24-25(22-11-9-19(3)10-12-22)29-30-26(24)28(32)31(27)17-20-7-5-4-6-8-20/h4-16,18,27H,17H2,1-3H3,(H,29,30)
InChIKeyTWNFIBXGEIOHDP-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.25
Rot. Bonds5

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

5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856360) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is 5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856360
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(C(C)C)cc2)N(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C28H27N3O/c1-18(2)21-13-15-23(16-14-21)27-24-25(22-11-9-19(3)10-12-22)29-30-26(24)28(32)31(27)17-20-7-5-4-6-8-20/h4-16,18,27H,17H2,1-3H3,(H,29,30)
InChIKeyTWNFIBXGEIOHDP-UHFFFAOYSA-N
XLogP6.25
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.25
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
5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855146
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
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858494
4-(3,4-dichlorophenyl)-5-[(4-methylphenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855634
5-benzyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857238
3-(4-methylphenyl)-4-phenyl-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856179
3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857383
4-(4-methylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855131
5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856360) is 5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc(C(C)C)cc2)N(Cc2ccccc2)C3=O)cc1.
What is the InChIKey of 5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is TWNFIBXGEIOHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-18(2)21-13-15-23(16-14-21)27-24-25(22-11-9-19(3)10-12-22)29-30-26(24)28(32)31(27)17-20-7-5-4-6-8-20/h4-16,18,27H,17H2,1-3H3,(H,29,30).
What are the key properties of 5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 421.54 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).