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

C30H30ClN3O3 — CID 43859357

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

4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859357) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is 4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43859357
• Molecular Formula: C30H30ClN3O3
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.20
• IUPAC Name: 4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccc(OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C30H30ClN3O3/c1-3-4-7-18-34-29(21-12-16-24(17-13-21)37-19-22-8-5-6-9-25(22)31)26-27(32-33-28(26)30(34)35)20-10-14-23(36-2)15-11-20/h5-6,8-17,29H,3-4,7,18-19H2,1-2H3,(H,32,33)
• InChIKey: ABCNADOKYGHISE-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859357) is 4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccc(OCc2ccccc2Cl)cc1.

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

The InChIKey is ABCNADOKYGHISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-3-4-7-18-34-29(21-12-16-24(17-13-21)37-19-22-8-5-6-9-25(22)31)26-27(32-33-28(26)30(34)35)20-10-14-23(36-2)15-11-20/h5-6,8-17,29H,3-4,7,18-19H2,1-2H3,(H,32,33).

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

4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 516.04 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).