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

C25H20ClN3O2 — CID 43857350

IUPAC3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(O)cc2)N1CCc1ccccc1
InChIInChI=1S/C25H20ClN3O2/c26-19-10-6-17(7-11-19)22-21-23(28-27-22)25(31)29(15-14-16-4-2-1-3-5-16)24(21)18-8-12-20(30)13-9-18/h1-13,24,30H,14-15H2,(H,27,28)
InChIKeyQAQXRIQDBJXSBO-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.22
Rot. Bonds5

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

3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857350) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857350
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(O)cc2)N1CCc1ccccc1
InChIInChI=1S/C25H20ClN3O2/c26-19-10-6-17(7-11-19)22-21-23(28-27-22)25(31)29(15-14-16-4-2-1-3-5-16)24(21)18-8-12-20(30)13-9-18/h1-13,24,30H,14-15H2,(H,27,28)
InChIKeyQAQXRIQDBJXSBO-UHFFFAOYSA-N
XLogP5.22
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855131
3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857731
4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855312
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855211
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858228
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859507
5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855146
5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
5-[(2-chlorophenyl)methyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855221
4-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855587
(4R)-4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767400
5-benzyl-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856230

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857350) is 3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(O)cc2)N1CCc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is QAQXRIQDBJXSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c26-19-10-6-17(7-11-19)22-21-23(28-27-22)25(31)29(15-14-16-4-2-1-3-5-16)24(21)18-8-12-20(30)13-9-18/h1-13,24,30H,14-15H2,(H,27,28).
What are the key properties of 3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 429.91 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).