3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H28ClN3O6S — CID 135571407

About 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571407) has the molecular formula C26H28ClN3O6S and a molecular weight of 546.05 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135571407
• Molecular Formula: C26H28ClN3O6S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.14
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)ccc1OCC(C)C
• InChI: InChI=1S/C26H28ClN3O6S/c1-14(2)12-36-20-7-4-15(10-21(20)35-3)25-22-23(18-11-16(27)5-6-19(18)31)28-29-24(22)26(32)30(25)17-8-9-37(33,34)13-17/h4-7,10-11,14,17,25,31H,8-9,12-13H2,1-3H3,(H,28,29)
• InChIKey: IKBIEMRXJJZHCE-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 121.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571407) is 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2C2CCS(=O)(=O)C2)ccc1OCC(C)C.

What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is IKBIEMRXJJZHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6S/c1-14(2)12-36-20-7-4-15(10-21(20)35-3)25-22-23(18-11-16(27)5-6-19(18)31)28-29-24(22)26(32)30(25)17-8-9-37(33,34)13-17/h4-7,10-11,14,17,25,31H,8-9,12-13H2,1-3H3,(H,28,29).

What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 546.05 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).