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

C18H12ClF3N4O2 — CID 4541174

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

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4541174) has the molecular formula C18H12ClF3N4O2 and a molecular weight of 408.77 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

• Compound Name: 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
• PubChem CID: 4541174
• Molecular Formula: C18H12ClF3N4O2
• Molecular Weight: 408.77 g/mol
• Exact Mass: 408.06
• IUPAC Name: 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
• SMILES: O=[N+]([O-])c1ccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCC3)cc1
• InChI: InChI=1S/C18H12ClF3N4O2/c19-15-6-1-10(18(20,21)22)9-14(15)16-13-7-8-23-17(13)25(24-16)11-2-4-12(5-3-11)26(27)28/h1-6,9,23H,7-8H2
• InChIKey: GJDANSHCODCSPW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 72.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.77
LogP ≤ 5	5.09
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-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?

The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4541174) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

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

The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is O=[N+]([O-])c1ccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCC3)cc1.

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

The InChIKey is GJDANSHCODCSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2/c19-15-6-1-10(18(20,21)22)9-14(15)16-13-7-8-23-17(13)25(24-16)11-2-4-12(5-3-11)26(27)28/h1-6,9,23H,7-8H2.

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

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 408.77 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4541174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).