2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide

C26H21ClN4O4 — CID 135675339

About 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide

2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide (PubChem CID 135675339) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide
• PubChem CID: 135675339
• Molecular Formula: C26H21ClN4O4
• Molecular Weight: 488.93 g/mol
• Exact Mass: 488.13
• IUPAC Name: 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide
• SMILES: NC(=O)COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H21ClN4O4/c27-17-9-5-15(6-10-17)13-31-25(16-7-11-18(12-8-16)35-14-21(28)33)22-23(29-30-24(22)26(31)34)19-3-1-2-4-20(19)32/h1-12,25,32H,13-14H2,(H2,28,33)(H,29,30)
• InChIKey: CMGHHNMFHDRKDU-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 121.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.93
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide?

The IUPAC name of 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide (CID 135675339) is 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide is NC(=O)COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide?

The InChIKey is CMGHHNMFHDRKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c27-17-9-5-15(6-10-17)13-31-25(16-7-11-18(12-8-16)35-14-21(28)33)22-23(29-30-24(22)26(31)34)19-3-1-2-4-20(19)32/h1-12,25,32H,13-14H2,(H2,28,33)(H,29,30).

What are the key properties of 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide?

2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide has a molecular weight of 488.93 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide is sourced from PubChem (CID 135675339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).