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

C24H15Cl4N3O — CID 43857786

IUPAC3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(Cl)c(Cl)c2)N1Cc1ccccc1Cl
InChIInChI=1S/C24H15Cl4N3O/c25-16-8-5-13(6-9-16)21-20-22(30-29-21)24(32)31(12-15-3-1-2-4-17(15)26)23(20)14-7-10-18(27)19(28)11-14/h1-11,23H,12H2,(H,29,30)
InChIKeySTTBNUJLQSHRND-UHFFFAOYSA-N
MW503.22 g/mol
LogP7.44
Rot. Bonds4

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

3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857786) has the molecular formula C24H15Cl4N3O and a molecular weight of 503.22 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857786
Molecular FormulaC24H15Cl4N3O
Molecular Weight503.22 g/mol
Exact Mass501.00
IUPAC Name3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(Cl)c(Cl)c2)N1Cc1ccccc1Cl
InChIInChI=1S/C24H15Cl4N3O/c25-16-8-5-13(6-9-16)21-20-22(30-29-21)24(32)31(12-15-3-1-2-4-17(15)26)23(20)14-7-10-18(27)19(28)11-14/h1-11,23H,12H2,(H,29,30)
InChIKeySTTBNUJLQSHRND-UHFFFAOYSA-N
XLogP7.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.22
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857786) is 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2ccc(Cl)c(Cl)c2)N1Cc1ccccc1Cl.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is STTBNUJLQSHRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl4N3O/c25-16-8-5-13(6-9-16)21-20-22(30-29-21)24(32)31(12-15-3-1-2-4-17(15)26)23(20)14-7-10-18(27)19(28)11-14/h1-11,23H,12H2,(H,29,30).
What are the key properties of 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 503.22 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(2-chlorophenyl)methyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).