3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C17H12ClFN4O2 — CID 3933270

About 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3933270) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

• Compound Name: 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
• PubChem CID: 3933270
• Molecular Formula: C17H12ClFN4O2
• Molecular Weight: 358.76 g/mol
• Exact Mass: 358.06
• IUPAC Name: 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
• SMILES: O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3Cl)c3c2NCC3)cc1
• InChI: InChI=1S/C17H12ClFN4O2/c18-15-9-10(19)1-6-13(15)16-14-7-8-20-17(14)22(21-16)11-2-4-12(5-3-11)23(24)25/h1-6,9,20H,7-8H2
• InChIKey: PKZFTBCLLBNVFT-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 72.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.76
LogP ≤ 5	4.21
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 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3933270) is 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3Cl)c3c2NCC3)cc1.

What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

The InChIKey is PKZFTBCLLBNVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c18-15-9-10(19)1-6-13(15)16-14-7-8-20-17(14)22(21-16)11-2-4-12(5-3-11)23(24)25/h1-6,9,20H,7-8H2.

What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 358.76 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-fluorophenyl)-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3933270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).