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

C28H34ClN3O4 — CID 135669745

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

3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669745) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135669745
• Molecular Formula: C28H34ClN3O4
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.22
• IUPAC Name: 3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(OCCC(C)C)c(OC)c1
• InChI: InChI=1S/C28H34ClN3O4/c1-5-6-7-13-32-27(18-8-11-22(23(15-18)35-4)36-14-12-17(2)3)24-25(30-31-26(24)28(32)34)20-16-19(29)9-10-21(20)33/h8-11,15-17,27,33H,5-7,12-14H2,1-4H3,(H,30,31)
• InChIKey: GUVVTSSJMCXKHI-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669745) is 3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1ccc(OCCC(C)C)c(OC)c1.

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

The InChIKey is GUVVTSSJMCXKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-5-6-7-13-32-27(18-8-11-22(23(15-18)35-4)36-14-12-17(2)3)24-25(30-31-26(24)28(32)34)20-16-19(29)9-10-21(20)33/h8-11,15-17,27,33H,5-7,12-14H2,1-4H3,(H,30,31).

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

3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 512.05 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).