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

C25H19Cl2N3O2 — CID 135587078

IUPAC5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(O)c(-c2n[nH]c3c2C(c2cccc(Cl)c2)N(Cc2ccccc2)C3=O)cc1Cl
InChIInChI=1S/C25H19Cl2N3O2/c1-14-10-20(31)18(12-19(14)27)22-21-23(29-28-22)25(32)30(13-15-6-3-2-4-7-15)24(21)16-8-5-9-17(26)11-16/h2-12,24,31H,13H2,1H3,(H,28,29)
InChIKeyJXBYUNMZEKTOPZ-UHFFFAOYSA-N
MW464.35 g/mol
LogP6.14
Rot. Bonds4

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

5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587078) has the molecular formula C25H19Cl2N3O2 and a molecular weight of 464.35 g/mol. Its IUPAC name is 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135587078
Molecular FormulaC25H19Cl2N3O2
Molecular Weight464.35 g/mol
Exact Mass463.09
IUPAC Name5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(O)c(-c2n[nH]c3c2C(c2cccc(Cl)c2)N(Cc2ccccc2)C3=O)cc1Cl
InChIInChI=1S/C25H19Cl2N3O2/c1-14-10-20(31)18(12-19(14)27)22-21-23(29-28-22)25(32)30(13-15-6-3-2-4-7-15)24(21)16-8-5-9-17(26)11-16/h2-12,24,31H,13H2,1H3,(H,28,29)
InChIKeyJXBYUNMZEKTOPZ-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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Related Compounds

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587126
(4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2026967
5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587061
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669956
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4893320
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587268
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859507
5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587091
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587208
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587273
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587384
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669962

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587078) is 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(O)c(-c2n[nH]c3c2C(c2cccc(Cl)c2)N(Cc2ccccc2)C3=O)cc1Cl.
What is the InChIKey of 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JXBYUNMZEKTOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2/c1-14-10-20(31)18(12-19(14)27)22-21-23(29-28-22)25(32)30(13-15-6-3-2-4-7-15)24(21)16-8-5-9-17(26)11-16/h2-12,24,31H,13H2,1H3,(H,28,29).
What are the key properties of 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-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 5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).