5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H23N3O3 — CID 43855380

IUPAC5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2)cc1OC
InChIInChI=1S/C26H23N3O3/c1-31-20-14-13-19(15-21(20)32-2)25-22-23(18-11-7-4-8-12-18)27-28-24(22)26(30)29(25)16-17-9-5-3-6-10-17/h3-15,25H,16H2,1-2H3,(H,27,28)
InChIKeyVYGUTOCQCHSWGN-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.84
Rot. Bonds6

About 5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855380) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855380
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2)cc1OC
InChIInChI=1S/C26H23N3O3/c1-31-20-14-13-19(15-21(20)32-2)25-22-23(18-11-7-4-8-12-18)27-28-24(22)26(30)29(25)16-17-9-5-3-6-10-17/h3-15,25H,16H2,1-2H3,(H,27,28)
InChIKeyVYGUTOCQCHSWGN-UHFFFAOYSA-N
XLogP4.84
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855380) is 5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2Cc2ccccc2)cc1OC.
What is the InChIKey of 5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VYGUTOCQCHSWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-31-20-14-13-19(15-21(20)32-2)25-22-23(18-11-7-4-8-12-18)27-28-24(22)26(30)29(25)16-17-9-5-3-6-10-17/h3-15,25H,16H2,1-2H3,(H,27,28).
What are the key properties of 5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 425.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).