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

C28H33N3O3 — CID 43857084

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

4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857084) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857084
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: Cc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)cc2)N(CC2CCCO2)C3=O)cc1
• InChI: InChI=1S/C28H33N3O3/c1-18(2)14-16-34-22-12-10-21(11-13-22)27-24-25(20-8-6-19(3)7-9-20)29-30-26(24)28(32)31(27)17-23-5-4-15-33-23/h6-13,18,23,27H,4-5,14-17H2,1-3H3,(H,29,30)
• InChIKey: FQZUTEHKHOJFDS-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857084) is 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)cc2)N(CC2CCCO2)C3=O)cc1.

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

The InChIKey is FQZUTEHKHOJFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-18(2)14-16-34-22-12-10-21(11-13-22)27-24-25(20-8-6-19(3)7-9-20)29-30-26(24)28(32)31(27)17-23-5-4-15-33-23/h6-13,18,23,27H,4-5,14-17H2,1-3H3,(H,29,30).

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

4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 459.59 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).