3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C31H25N3O3 — CID 135656989

IUPAC3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCc1ccccc1
InChIInChI=1S/C31H25N3O3/c35-26-17-8-7-16-25(26)28-27-29(33-32-28)31(36)34(19-18-21-10-3-1-4-11-21)30(27)22-12-9-15-24(20-22)37-23-13-5-2-6-14-23/h1-17,20,30,35H,18-19H2,(H,32,33)
InChIKeyLGLUSRFOIRPLNF-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.36
Rot. Bonds7

About 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135656989) has the molecular formula C31H25N3O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135656989
Molecular FormulaC31H25N3O3
Molecular Weight487.56 g/mol
Exact Mass487.19
IUPAC Name3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCc1ccccc1
InChIInChI=1S/C31H25N3O3/c35-26-17-8-7-16-25(26)28-27-29(33-32-28)31(36)34(19-18-21-10-3-1-4-11-21)30(27)22-12-9-15-24(20-22)37-23-13-5-2-6-14-23/h1-17,20,30,35H,18-19H2,(H,32,33)
InChIKeyLGLUSRFOIRPLNF-UHFFFAOYSA-N
XLogP6.36
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135656989) is 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCc1ccccc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is LGLUSRFOIRPLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O3/c35-26-17-8-7-16-25(26)28-27-29(33-32-28)31(36)34(19-18-21-10-3-1-4-11-21)30(27)22-12-9-15-24(20-22)37-23-13-5-2-6-14-23/h1-17,20,30,35H,18-19H2,(H,32,33).
What are the key properties of 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 487.56 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135656989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).