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

C31H30ClN3O2 — CID 43857200

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

4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857200) has the molecular formula C31H30ClN3O2 and a molecular weight of 512.05 g/mol. Its IUPAC name is 4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857200
• Molecular Formula: C31H30ClN3O2
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.20
• IUPAC Name: 4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccccc4Cl)cc2)N(C2CCCCC2)C3=O)cc1
• InChI: InChI=1S/C31H30ClN3O2/c1-20-11-13-21(14-12-20)28-27-29(34-33-28)31(36)35(24-8-3-2-4-9-24)30(27)22-15-17-25(18-16-22)37-19-23-7-5-6-10-26(23)32/h5-7,10-18,24,30H,2-4,8-9,19H2,1H3,(H,33,34)
• InChIKey: BUKPARGDINZSOT-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 58.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857200) is 4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc(OCc4ccccc4Cl)cc2)N(C2CCCCC2)C3=O)cc1.

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

The InChIKey is BUKPARGDINZSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O2/c1-20-11-13-21(14-12-20)28-27-29(34-33-28)31(36)35(24-8-3-2-4-9-24)30(27)22-15-17-25(18-16-22)37-19-23-7-5-6-10-26(23)32/h5-7,10-18,24,30H,2-4,8-9,19H2,1H3,(H,33,34).

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

4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 512.05 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-chlorophenyl)methoxy]phenyl]-5-cyclohexyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).