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

C23H14BrClFN3O — CID 4917451

IUPAC3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(Br)cc3)c2C(c2ccc(F)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H14BrClFN3O/c24-15-5-1-13(2-6-15)20-19-21(28-27-20)23(30)29(18-11-7-16(25)8-12-18)22(19)14-3-9-17(26)10-4-14/h1-12,22H,(H,27,28)
InChIKeyOACPZDRXXJNAMO-UHFFFAOYSA-N
MW482.74 g/mol
LogP6.38
Rot. Bonds3

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

3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4917451) has the molecular formula C23H14BrClFN3O and a molecular weight of 482.74 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4917451
Molecular FormulaC23H14BrClFN3O
Molecular Weight482.74 g/mol
Exact Mass481.00
IUPAC Name3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccc(Br)cc3)c2C(c2ccc(F)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H14BrClFN3O/c24-15-5-1-13(2-6-15)20-19-21(28-27-20)23(30)29(18-11-7-16(25)8-12-18)22(19)14-3-9-17(26)10-4-14/h1-12,22H,(H,27,28)
InChIKeyOACPZDRXXJNAMO-UHFFFAOYSA-N
XLogP6.38
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4917451) is 3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccc(Br)cc3)c2C(c2ccc(F)cc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OACPZDRXXJNAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClFN3O/c24-15-5-1-13(2-6-15)20-19-21(28-27-20)23(30)29(18-11-7-16(25)8-12-18)22(19)14-3-9-17(26)10-4-14/h1-12,22H,(H,27,28).
What are the key properties of 3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 482.74 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4917451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).