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

C31H32FN3O3 — CID 135586461

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

5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586461) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135586461
• Molecular Formula: C31H32FN3O3
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.24
• IUPAC Name: 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(OCCC(C)C)c2)N(Cc2ccc(F)cc2)C3=O)c1
• InChI: InChI=1S/C31H32FN3O3/c1-18(2)12-13-38-24-7-5-6-22(16-24)29-26-27(25-15-19(3)14-20(4)30(25)36)33-34-28(26)31(37)35(29)17-21-8-10-23(32)11-9-21/h5-11,14-16,18,29,36H,12-13,17H2,1-4H3,(H,33,34)
• InChIKey: AHTQYIYPPKXTOM-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135586461) is 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(C)c(O)c(-c2n[nH]c3c2C(c2cccc(OCCC(C)C)c2)N(Cc2ccc(F)cc2)C3=O)c1.

What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is AHTQYIYPPKXTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-18(2)12-13-38-24-7-5-6-22(16-24)29-26-27(25-15-19(3)14-20(4)30(25)36)33-34-28(26)31(37)35(29)17-21-8-10-23(32)11-9-21/h5-11,14-16,18,29,36H,12-13,17H2,1-4H3,(H,33,34).

What are the key properties of 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 513.61 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).