5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane

C23H26N4O5 — CID 78582389

About 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane

5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane (PubChem CID 78582389) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane.

Molecular Properties

• Compound Name: 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane
• PubChem CID: 78582389
• Molecular Formula: C23H26N4O5
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.19
• IUPAC Name: 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane
• SMILES: C.COC(CN1C(=O)c2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2C1c1ccc(C)cc1)OC
• InChI: InChI=1S/C22H22N4O5.CH4/c1-13-7-9-14(10-8-13)21-18-19(15-5-4-6-16(11-15)26(28)29)23-24-20(18)22(27)25(21)12-17(30-2)31-3;/h4-11,17,21H,12H2,1-3H3,(H,23,24);1H4
• InChIKey: BTNUPVYCYNJGSA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 110.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane?

The IUPAC name of 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane (CID 78582389) is 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane.

What is the SMILES notation for 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane?

The canonical SMILES for 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane is C.COC(CN1C(=O)c2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2C1c1ccc(C)cc1)OC.

What is the InChIKey of 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane?

The InChIKey is BTNUPVYCYNJGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5.CH4/c1-13-7-9-14(10-8-13)21-18-19(15-5-4-6-16(11-15)26(28)29)23-24-20(18)22(27)25(21)12-17(30-2)31-3;/h4-11,17,21H,12H2,1-3H3,(H,23,24);1H4.

What are the key properties of 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane?

5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane has a molecular weight of 438.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-dimethoxyethyl)-4-(4-methylphenyl)-3-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one;methane is sourced from PubChem (CID 78582389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).