2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C173H228F8N22 — CID 161227128

About 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 161227128) has the molecular formula C173H228F8N22 and a molecular weight of 2767.86 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
• PubChem CID: 161227128
• Molecular Formula: C173H228F8N22
• Molecular Weight: 2767.86 g/mol
• Exact Mass: 2765.84
• IUPAC Name: 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(-c2cc(F)c(F)cc2F)nn2c1CCC2.Cc1c(-c2ccc(F)cc2)nn2c1CCC2.Cc1c(-c2ccc(F)cc2F)nn2c1CCC2.Cc1cc(-c2nn3c(c2C)CCC3)ccc1F.Cc1cc(-c2nn3c(c2C)CCC3)ccc1F.Cc1cccc(-c2nn3c(c2C)CCC3)c1.Cc1cccc(-c2nn3c(c2C)CCC3)c1.Cc1cccc(-c2nn3c(c2C)CCC3)c1.Cc1cccc(-c2nn3c(c2C)CCC3)c1.Cc1cccc(-c2nn3c(c2C)CCC3)c1.Cc1cccc(-c2nn3c(c2C)CCC3)c1
• InChI: InChI=1S/2C14H15FN2.6C14H16N2.C13H11F3N2.C13H12F2N2.C13H13FN2.11C2H6/c2*1-9-8-11(5-6-12(9)15)14-10(2)13-4-3-7-17(13)16-14;6*1-10-5-3-6-12(9-10)14-11(2)13-7-4-8-16(13)15-14;1-7-12-3-2-4-18(12)17-13(7)8-5-10(15)11(16)6-9(8)14;1-8-12-3-2-6-17(12)16-13(8)10-5-4-9(14)7-11(10)15;1-9-12-3-2-8-16(12)15-13(9)10-4-6-11(14)7-5-10;11*1-2/h2*5-6,8H,3-4,7H2,1-2H3;6*3,5-6,9H,4,7-8H2,1-2H3;5-6H,2-4H2,1H3;4-5,7H,2-3,6H2,1H3;4-7H,2-3,8H2,1H3;11*1-2H3
• InChIKey: UYGUVUDGUWBVNL-UHFFFAOYSA-N
• XLogP: 45.72
• TPSA: 196.02 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2767.86
LogP ≤ 5	45.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?

The IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 161227128) is 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

What is the SMILES notation for 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?

The canonical SMILES for 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(-c2cc(F)c(F)cc2F)nn2c1CCC2.Cc1c(-c2ccc(F)cc2)nn2c1CCC2.Cc1c(-c2ccc(F)cc2F)nn2c1CCC2.Cc1cc(-c2nn3c(c2C)CCC3)ccc1F.Cc1cc(-c2nn3c(c2C)CCC3)ccc1F.Cc1cccc(-c2nn3c(c2C)CCC3)c1.Cc1cccc(-c2nn3c(c2C)CCC3)c1.Cc1cccc(-c2nn3c(c2C)CCC3)c1.Cc1cccc(-c2nn3c(c2C)CCC3)c1.Cc1cccc(-c2nn3c(c2C)CCC3)c1.Cc1cccc(-c2nn3c(c2C)CCC3)c1.

What is the InChIKey of 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?

The InChIKey is UYGUVUDGUWBVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15FN2.6C14H16N2.C13H11F3N2.C13H12F2N2.C13H13FN2.11C2H6/c2*1-9-8-11(5-6-12(9)15)14-10(2)13-4-3-7-17(13)16-14;6*1-10-5-3-6-12(9-10)14-11(2)13-7-4-8-16(13)15-14;1-7-12-3-2-4-18(12)17-13(7)8-5-10(15)11(16)6-9(8)14;1-8-12-3-2-6-17(12)16-13(8)10-5-4-9(14)7-11(10)15;1-9-12-3-2-8-16(12)15-13(9)10-4-6-11(14)7-5-10;11*1-2/h2*5-6,8H,3-4,7H2,1-2H3;6*3,5-6,9H,4,7-8H2,1-2H3;5-6H,2-4H2,1H3;4-5,7H,2-3,6H2,1H3;4-7H,2-3,8H2,1H3;11*1-2H3.

What are the key properties of 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?

2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 2767.86 g/mol, XLogP of 45.72, 11 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 161227128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).