3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol

C₅₄H₅₂BrF₃N₆O₆ — CID 159444518

About 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol

3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol (PubChem CID 159444518) has the molecular formula C₅₄H₅₂BrF₃N₆O₆ and a molecular weight of 1017.94 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol
• PubChem CID: 159444518
• Molecular Formula: C₅₄H₅₂BrF₃N₆O₆
• Molecular Weight: 1017.94 g/mol
• Exact Mass: 1016.31
• IUPAC Name: 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol
• SMILES: C=C(CCCO)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.C=CCCCO.CC1(c2ccc(-c3cn4cc(F)cc4c(=O)[nH]3)cc2)CCCO1.O=c1[nH]c(-c2ccc(Br)cc2)cn2cc(F)cc12
• InChI: InChI=1S/2C18H17FN2O2.C13H8BrFN2O.C5H10O/c1-18(7-2-8-23-18)13-5-3-12(4-6-13)15-11-21-10-14(19)9-16(21)17(22)20-15;1-12(3-2-8-22)13-4-6-14(7-5-13)16-11-21-10-15(19)9-17(21)18(23)20-16;14-9-3-1-8(2-4-9)11-7-17-6-10(15)5-12(17)13(18)16-11;1-2-3-4-5-6/h3-6,9-11H,2,7-8H2,1H3,(H,20,22);4-7,9-11,22H,1-3,8H2,(H,20,23);1-7H,(H,16,18);2,6H,1,3-5H2
• InChIKey: LSPFNMUBSJBDSL-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 161.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.94
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol?

The IUPAC name of 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol (CID 159444518) is 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol.

What is the SMILES notation for 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol?

The canonical SMILES for 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol is C=C(CCCO)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.C=CCCCO.CC1(c2ccc(-c3cn4cc(F)cc4c(=O)[nH]3)cc2)CCCO1.O=c1[nH]c(-c2ccc(Br)cc2)cn2cc(F)cc12.

What is the InChIKey of 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol?

The InChIKey is LSPFNMUBSJBDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17FN2O2.C13H8BrFN2O.C5H10O/c1-18(7-2-8-23-18)13-5-3-12(4-6-13)15-11-21-10-14(19)9-16(21)17(22)20-15;1-12(3-2-8-22)13-4-6-14(7-5-13)16-11-21-10-15(19)9-17(21)18(23)20-16;14-9-3-1-8(2-4-9)11-7-17-6-10(15)5-12(17)13(18)16-11;1-2-3-4-5-6/h3-6,9-11H,2,7-8H2,1H3,(H,20,22);4-7,9-11,22H,1-3,8H2,(H,20,23);1-7H,(H,16,18);2,6H,1,3-5H2.

What are the key properties of 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol?

3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol has a molecular weight of 1017.94 g/mol, XLogP of 10.82, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol is sourced from PubChem (CID 159444518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159444518 — identifiers, structure, computed properties (public domain)

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