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

C25H20ClN3O2 — CID 4859507

IUPAC4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1CCc1ccccc1
InChIInChI=1S/C25H20ClN3O2/c26-18-10-6-9-17(15-18)24-21-22(19-11-4-5-12-20(19)30)27-28-23(21)25(31)29(24)14-13-16-7-2-1-3-8-16/h1-12,15,24,30H,13-14H2,(H,27,28)
InChIKeyCIURACXCVRHDIH-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.22
Rot. Bonds5

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

4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4859507) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4859507
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC Name4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1CCc1ccccc1
InChIInChI=1S/C25H20ClN3O2/c26-18-10-6-9-17(15-18)24-21-22(19-11-4-5-12-20(19)30)27-28-23(21)25(31)29(24)14-13-16-7-2-1-3-8-16/h1-12,15,24,30H,13-14H2,(H,27,28)
InChIKeyCIURACXCVRHDIH-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

3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135656989
(4R)-4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767400
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669497
4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546688
3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4896110
5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587078
3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669417
3-(4-chlorophenyl)-4-(4-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857350
4-(3-ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546689
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669956
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4886232
(4S)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767441

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4859507) is 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Cl)c2)N1CCc1ccccc1.
What is the InChIKey of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CIURACXCVRHDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c26-18-10-6-9-17(15-18)24-21-22(19-11-4-5-12-20(19)30)27-28-23(21)25(31)29(24)14-13-16-7-2-1-3-8-16/h1-12,15,24,30H,13-14H2,(H,27,28).
What are the key properties of 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-chlorophenyl)-3-(2-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 4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4859507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).