3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C30H32ClN3O5 — CID 135587044

About 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587044) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135587044
• Molecular Formula: C30H32ClN3O5
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.20
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCOc1cc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1OCCC(C)C
• InChI: InChI=1S/C30H32ClN3O5/c1-5-37-25-14-19(8-9-24(25)39-12-10-17(2)3)29-26-27(21-15-22(31)18(4)13-23(21)35)32-33-28(26)30(36)34(29)16-20-7-6-11-38-20/h6-9,11,13-15,17,29,35H,5,10,12,16H2,1-4H3,(H,32,33)
• InChIKey: ANJSLVABOGVRRN-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 100.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587044) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1OCCC(C)C.

What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is ANJSLVABOGVRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c1-5-37-25-14-19(8-9-24(25)39-12-10-17(2)3)29-26-27(21-15-22(31)18(4)13-23(21)35)32-33-28(26)30(36)34(29)16-20-7-6-11-38-20/h6-9,11,13-15,17,29,35H,5,10,12,16H2,1-4H3,(H,32,33).

What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 550.06 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).