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

C25H19Cl2N3O2 — CID 135669956

IUPAC3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H19Cl2N3O2/c1-14-5-7-15(8-6-14)13-30-24(16-3-2-4-17(26)11-16)21-22(28-29-23(21)25(30)32)19-12-18(27)9-10-20(19)31/h2-12,24,31H,13H2,1H3,(H,28,29)
InChIKeyFUTKNZMBHYDFCN-UHFFFAOYSA-N
MW464.35 g/mol
LogP6.14
Rot. Bonds4

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

3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669956) has the molecular formula C25H19Cl2N3O2 and a molecular weight of 464.35 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669956
Molecular FormulaC25H19Cl2N3O2
Molecular Weight464.35 g/mol
Exact Mass463.09
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H19Cl2N3O2/c1-14-5-7-15(8-6-14)13-30-24(16-3-2-4-17(26)11-16)21-22(28-29-23(21)25(30)32)19-12-18(27)9-10-20(19)31/h2-12,24,31H,13H2,1H3,(H,28,29)
InChIKeyFUTKNZMBHYDFCN-UHFFFAOYSA-N
XLogP6.14
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669956) is 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FUTKNZMBHYDFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2/c1-14-5-7-15(8-6-14)13-30-24(16-3-2-4-17(26)11-16)21-22(28-29-23(21)25(30)32)19-12-18(27)9-10-20(19)31/h2-12,24,31H,13H2,1H3,(H,28,29).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 464.35 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).