5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H22N4O4 — CID 43858404

About 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858404) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43858404
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H22N4O4/c1-3-4-12-25-21(15-6-5-7-16(13-15)26(28)29)18-19(23-24-20(18)22(25)27)14-8-10-17(30-2)11-9-14/h5-11,13,21H,3-4,12H2,1-2H3,(H,23,24)
• InChIKey: RUULYVDORRSTGD-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 101.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858404) is 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is RUULYVDORRSTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-4-12-25-21(15-6-5-7-16(13-15)26(28)29)18-19(23-24-20(18)22(25)27)14-8-10-17(30-2)11-9-14/h5-11,13,21H,3-4,12H2,1-2H3,(H,23,24).

What are the key properties of 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 406.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).