3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H18Cl3N3O2 — CID 43857754

IUPAC3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H18Cl3N3O2/c1-33-18-9-2-14(3-10-18)13-31-24(19-11-8-17(27)12-20(19)28)21-22(29-30-23(21)25(31)32)15-4-6-16(26)7-5-15/h2-12,24H,13H2,1H3,(H,29,30)
InChIKeyMWLNZUZXXCXIRP-UHFFFAOYSA-N
MW498.80 g/mol
LogP6.79
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857754) has the molecular formula C25H18Cl3N3O2 and a molecular weight of 498.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857754
Molecular FormulaC25H18Cl3N3O2
Molecular Weight498.80 g/mol
Exact Mass497.05
IUPAC Name3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H18Cl3N3O2/c1-33-18-9-2-14(3-10-18)13-31-24(19-11-8-17(27)12-20(19)28)21-22(29-30-23(21)25(31)32)15-4-6-16(26)7-5-15/h2-12,24H,13H2,1H3,(H,29,30)
InChIKeyMWLNZUZXXCXIRP-UHFFFAOYSA-N
XLogP6.79
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856701
4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858816
4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857807
4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858825
3-(4-chlorophenyl)-4-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857859
4-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858570
3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857623
5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
4-(3-bromophenyl)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858887
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859401
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858800
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857333

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857754) is 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MWLNZUZXXCXIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3N3O2/c1-33-18-9-2-14(3-10-18)13-31-24(19-11-8-17(27)12-20(19)28)21-22(29-30-23(21)25(31)32)15-4-6-16(26)7-5-15/h2-12,24H,13H2,1H3,(H,29,30).
What are the key properties of 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 498.80 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).