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

C25H18Cl3N3O — CID 43856701

IUPAC5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C25H18Cl3N3O/c1-14-2-6-16(7-3-14)22-21-23(30-29-22)25(32)31(13-15-4-8-17(26)9-5-15)24(21)19-11-10-18(27)12-20(19)28/h2-12,24H,13H2,1H3,(H,29,30)
InChIKeyBTPCTIQEEQFMMS-UHFFFAOYSA-N
MW482.80 g/mol
LogP7.09
Rot. Bonds4

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

5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856701) has the molecular formula C25H18Cl3N3O and a molecular weight of 482.80 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856701
Molecular FormulaC25H18Cl3N3O
Molecular Weight482.80 g/mol
Exact Mass481.05
IUPAC Name5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C25H18Cl3N3O/c1-14-2-6-16(7-3-14)22-21-23(30-29-22)25(32)31(13-15-4-8-17(26)9-5-15)24(21)19-11-10-18(27)12-20(19)28/h2-12,24H,13H2,1H3,(H,29,30)
InChIKeyBTPCTIQEEQFMMS-UHFFFAOYSA-N
XLogP7.09
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.80
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857754
4-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856649
4-(2-chlorophenyl)-5-[(4-methylphenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855529
5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855146
3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857383
4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858816
4-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858570
4-(3,4-dichlorophenyl)-5-[(4-methylphenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855634
4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856994
3-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857991
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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856701) is 5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is BTPCTIQEEQFMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3N3O/c1-14-2-6-16(7-3-14)22-21-23(30-29-22)25(32)31(13-15-4-8-17(26)9-5-15)24(21)19-11-10-18(27)12-20(19)28/h2-12,24H,13H2,1H3,(H,29,30).
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 482.80 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).