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

C23H21ClN4O3 — CID 43857329

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

3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857329) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43857329
• Molecular Formula: C23H21ClN4O3
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.13
• IUPAC Name: 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2cccc([N+](=O)[O-])c2)N1C1CCCCC1
• InChI: InChI=1S/C23H21ClN4O3/c24-16-11-9-14(10-12-16)20-19-21(26-25-20)23(29)27(17-6-2-1-3-7-17)22(19)15-5-4-8-18(13-15)28(30)31/h4-5,8-13,17,22H,1-3,6-7H2,(H,25,26)
• InChIKey: VJCSLTOETMVCFO-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 92.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857329) is 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccc(Cl)cc3)c2C(c2cccc([N+](=O)[O-])c2)N1C1CCCCC1.

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

The InChIKey is VJCSLTOETMVCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-16-11-9-14(10-12-16)20-19-21(26-25-20)23(29)27(17-6-2-1-3-7-17)22(19)15-5-4-8-18(13-15)28(30)31/h4-5,8-13,17,22H,1-3,6-7H2,(H,25,26).

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

3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 436.90 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).