7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one

C20H24BrN3O3 — CID 67215076

IUPAC7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1cc(N2CC(=O)n3cc(Br)cc3C2)ccc1OCCN1CCCC1
InChIInChI=1S/C20H24BrN3O3/c1-26-19-11-16(4-5-18(19)27-9-8-22-6-2-3-7-22)23-13-17-10-15(21)12-24(17)20(25)14-23/h4-5,10-12H,2-3,6-9,13-14H2,1H3
InChIKeyWVQACZXJXRIDFB-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.39
Rot. Bonds6

About 7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one

7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 67215076) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is 7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID67215076
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Name7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one
SMILESCOc1cc(N2CC(=O)n3cc(Br)cc3C2)ccc1OCCN1CCCC1
InChIInChI=1S/C20H24BrN3O3/c1-26-19-11-16(4-5-18(19)27-9-8-22-6-2-3-7-22)23-13-17-10-15(21)12-24(17)20(25)14-23/h4-5,10-12H,2-3,6-9,13-14H2,1H3
InChIKeyWVQACZXJXRIDFB-UHFFFAOYSA-N
XLogP3.39
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of 7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one (CID 67215076) is 7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for 7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for 7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one is COc1cc(N2CC(=O)n3cc(Br)cc3C2)ccc1OCCN1CCCC1.
What is the InChIKey of 7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is WVQACZXJXRIDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-26-19-11-16(4-5-18(19)27-9-8-22-6-2-3-7-22)23-13-17-10-15(21)12-24(17)20(25)14-23/h4-5,10-12H,2-3,6-9,13-14H2,1H3.
What are the key properties of 7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one?
7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 434.33 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-dihydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 67215076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).