(4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H23FN4O3 — CID 29132047

About (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 29132047) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 29132047
• Molecular Formula: C26H23FN4O3
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.18
• IUPAC Name: (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1cc([C@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccc(N(C)C)cc2)ccc1O
• InChI: InChI=1S/C26H23FN4O3/c1-30(2)18-9-11-19(12-10-18)31-25(16-6-13-20(32)21(14-16)34-3)22-23(28-29-24(22)26(31)33)15-4-7-17(27)8-5-15/h4-14,25,32H,1-3H3,(H,28,29)/t25-/m0/s1
• InChIKey: VCNBICRISRIBJO-VWLOTQADSA-N
• XLogP: 4.75
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 29132047) is (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc([C@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccc(N(C)C)cc2)ccc1O.

What is the InChIKey of (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is VCNBICRISRIBJO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-30(2)18-9-11-19(12-10-18)31-25(16-6-13-20(32)21(14-16)34-3)22-23(28-29-24(22)26(31)33)15-4-7-17(27)8-5-15/h4-14,25,32H,1-3H3,(H,28,29)/t25-/m0/s1.

What are the key properties of (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

(4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 458.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 29132047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).