3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H21N3O2 — CID 4205979

IUPAC3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(-c2n[nH]c3c2C(c2ccccc2)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C25H21N3O2/c1-2-30-20-15-13-17(14-16-20)22-21-23(27-26-22)25(29)28(19-11-7-4-8-12-19)24(21)18-9-5-3-6-10-18/h3-16,24H,2H2,1H3,(H,26,27)
InChIKeySIQVZBNXJIAGLX-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.23
Rot. Bonds5

About 3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4205979) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4205979
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(-c2n[nH]c3c2C(c2ccccc2)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C25H21N3O2/c1-2-30-20-15-13-17(14-16-20)22-21-23(27-26-22)25(29)28(19-11-7-4-8-12-19)24(21)18-9-5-3-6-10-18/h3-16,24H,2H2,1H3,(H,26,27)
InChIKeySIQVZBNXJIAGLX-UHFFFAOYSA-N
XLogP5.23
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4205979) is 3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(-c2n[nH]c3c2C(c2ccccc2)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is SIQVZBNXJIAGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-2-30-20-15-13-17(14-16-20)22-21-23(27-26-22)25(29)28(19-11-7-4-8-12-19)24(21)18-9-5-3-6-10-18/h3-16,24H,2H2,1H3,(H,26,27).
What are the key properties of 3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 395.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4,5-diphenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4205979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).