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

C24H17ClFN3O — CID 43855719

IUPAC5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2cccc(F)c2)N1Cc1ccccc1Cl
InChIInChI=1S/C24H17ClFN3O/c25-19-12-5-4-9-17(19)14-29-23(16-10-6-11-18(26)13-16)20-21(15-7-2-1-3-8-15)27-28-22(20)24(29)30/h1-13,23H,14H2,(H,27,28)
InChIKeyQVZPOCJFRYWWKG-UHFFFAOYSA-N
MW417.87 g/mol
LogP5.61
Rot. Bonds4

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

5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855719) has the molecular formula C24H17ClFN3O and a molecular weight of 417.87 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855719
Molecular FormulaC24H17ClFN3O
Molecular Weight417.87 g/mol
Exact Mass417.10
IUPAC Name5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2cccc(F)c2)N1Cc1ccccc1Cl
InChIInChI=1S/C24H17ClFN3O/c25-19-12-5-4-9-17(19)14-29-23(16-10-6-11-18(26)13-16)20-21(15-7-2-1-3-8-15)27-28-22(20)24(29)30/h1-13,23H,14H2,(H,27,28)
InChIKeyQVZPOCJFRYWWKG-UHFFFAOYSA-N
XLogP5.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855719) is 5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3)c2C(c2cccc(F)c2)N1Cc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is QVZPOCJFRYWWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFN3O/c25-19-12-5-4-9-17(19)14-29-23(16-10-6-11-18(26)13-16)20-21(15-7-2-1-3-8-15)27-28-22(20)24(29)30/h1-13,23H,14H2,(H,27,28).
What are the key properties of 5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 417.87 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-4-(3-fluorophenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).