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

C28H25Cl2N3O2 — CID 43858275

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

5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858275) has the molecular formula C28H25Cl2N3O2 and a molecular weight of 506.43 g/mol. Its IUPAC name is 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43858275
• Molecular Formula: C28H25Cl2N3O2
• Molecular Weight: 506.43 g/mol
• Exact Mass: 505.13
• IUPAC Name: 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2C1c1ccc(OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C28H25Cl2N3O2/c1-2-3-16-33-27(19-10-14-22(15-11-19)35-17-20-6-4-5-7-23(20)30)24-25(31-32-26(24)28(33)34)18-8-12-21(29)13-9-18/h4-15,27H,2-3,16-17H2,1H3,(H,31,32)
• InChIKey: PTHUQHLUTKMJEJ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858275) is 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2C1c1ccc(OCc2ccccc2Cl)cc1.

What is the InChIKey of 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is PTHUQHLUTKMJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O2/c1-2-3-16-33-27(19-10-14-22(15-11-19)35-17-20-6-4-5-7-23(20)30)24-25(31-32-26(24)28(33)34)18-8-12-21(29)13-9-18/h4-15,27H,2-3,16-17H2,1H3,(H,31,32).

What are the key properties of 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 506.43 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-(4-chlorophenyl)-4-[4-[(2-chlorophenyl)methoxy]phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).